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C38H49NO7 1. Pyrrolidinedodecanoic Acidum, 2- [[bis (IV-methoxyphen) Phenylm ethoxy] Methyl] -4-hydroxy-λ, oxo-, (2s, 4r) - (ACI)
| Key physica proprietatibus | Valor | Conditio |
| Pondus | 631,80 | - |
| Ferveret (praedicta) | 779.4 ± 60.0 ° C | Press: DCCLX Torr |
| Density (praedicta) | 1.154 ± 0.06 G / CM3 | Temp: XX ° C; Press: DCCLX Torr |
| Pka (praedicta) | 4.78 ± 0.10 | Most Acidic Temp: XXV ° C |
Canonica risumque o = c (o) ccccccccc (o =) N1cc (o) cc1coc (c = c = c (c = c4 = (c4 = c4 = (c4 = c4
Isomeric risus C (O [c @ h] 1n (c (cccccccc (o) = c ^ = c (c ^ = c4 c ^ = c (c ^ = c4 c4 = c4
INCHI
Inchi = 1s / c38h49no7 / c1-44-34-22-18-30 (19-23-34) XXXVIII (29-14-10-9-11-15-29,31-20-24-35 (45-2) 25-21-31) 46-28-32-26-33 (XL) 27-39 (XXXII) XXXVI (XLI) 16-12-7-5-3-4-6-8-13-17-37 (XLII) XLIII / H9-11,14-15,18-25,32-33,40H, 3-8,12-13,16-17,26-28H2,1-2H3, (H, 42,43) / T32-, XXXIII + / M0 / S1
Key Inchi
Ceyltmdxadtbel, jhousysjsa, n
I aliud nomen huius substantiae
(2s, 4R) -2 - [[bis (IV-methoxyphen) Phenylmethoxy] Methyl] -4-hydroxy-λ-oxo-I -4 -4-λ-oxo-I-pyrrolidinedodecanoic acidum (aci)
| Proprietatibus praesto |
| Biological |
| Proiectus |
| Densitas |
| Lipinski |
| Structuram related |
| Scelerum |
Biological
| Res | Valor | Conditio | Fons |
| Bioconcentration factor | 2.46 x CV | PH I; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.46 x CV | PH II; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.42 x CV | PH III; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 2.11 x CV | PH IV; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | (XCII) CD (XCII) CD | PH V; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | (XIV) | Ph VI; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | MDX | PH VII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | CXCII | PH VIII; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 58.6 | PH IX; Temp: XXV ° C | (I) ACD |
| Bioconcentration factor | 45.3 | PH X; Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Proiectus
| Res | Valor | Conditio | Fons |
| Koc | 2.52 x CV | PH I; Temp: XXV ° C | (I) ACD |
| Koc | 2.51 x CV | PH II; Temp: XXV ° C | (I) ACD |
| Koc | 2.47 x CV | PH III; Temp: XXV ° C | (I) ACD |
| Koc | 2.16 x CV | PH IV; Temp: XXV ° C | (I) ACD |
| Koc | (XCIV) D | PH V; Temp: XXV ° C | (I) ACD |
| Koc | (XIV) CCC | Ph VI; Temp: XXV ° C | (I) ACD |
| Koc | MDL | PH VII; Temp: XXV ° C | (I) ACD |
| Koc | CXCVI | PH VIII; Temp: XXV ° C | (I) ACD |
| Koc | 59.9 | PH IX; Temp: XXV ° C | (I) ACD |
| Koc | 46.3 | PH X; Temp: XXV ° C | (I) ACD |
| logd | 7.40 | PH I; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| logd | 7.40 | PH II; Temp: XXV ° C | (I) ACD |
| logd | 7.39 | PH III; Temp: XXV ° C | (I) ACD |
| logd | 7.33 | PH IV; Temp: XXV ° C | (I) ACD |
| logd | 6,97 | PH V; Temp: XXV ° C | (I) ACD |
| logd | 6.15 | Ph VI; Temp: XXV ° C | (I) ACD |
| logd | 5,19 | PH VII; Temp: XXV ° C | (I) ACD |
| logd | 4.29 | PH VIII; Temp: XXV ° C | (I) ACD |
| logd | 3.77 | PH IX; Temp: XXV ° C | (I) ACD |
| logd | 3.66 | PH X; Temp: XXV ° C | (I) ACD |
| logp | 7,397 ± 0.598 | Temp: XXV ° C | (I) ACD |
| Missam intrinsecam solubility | 10-4 X 10-4 G / l | Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-4 X 10-4 G / l | PH I; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-4 X 10-4 G / l | PH II; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-4 X 10-4 G / l | PH III; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-4 X 1.5 g / l | PH IV; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-4 g / l | PH V; Temp: XXV ° C | (I) ACD |
| Missam solubility | X 10-3 g / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.021 G / l | PH VII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.17 g / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.55 g / l | PH IX; Temp: XXV ° C | (I) ACD |
| Missam solubility | 0.69 g / l | PH X; Temp: XXV ° C | (I) ACD |
| Missam solubility | 10-3 X 10-3 g / l | Unbuffered aqua PH 5.73; Temp: XXV ° C | (I) ACD |
| Molaris intrinsecam solubility | 2.1 X 10-7 Mol / l | Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.1 X 10-7 Mol / l | PH I; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.1 X 10-7 Mol / l | PH II; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.1 X 10-7 Mol / l | PH III; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.4 x 10-7 Mol / l | PH IV; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 5.5 x 10-7 Mol / l | PH V; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 3,6 x 10-6 Mol / l | Ph VI; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 3,4 x 10-5 mol / l | PH VII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.7 x 10-4 Mol / l | PH VIII; Temp: XXV ° C | (I) ACD |
| Molaris solubility | X 8,7 10-4 Mol / l | PH IX; Temp: XXV ° C | (I) ACD |
| Res | Valor | Conditio | Fons |
| Molaris solubility | 10-3 Mol X 1,1 / l | PH X; Temp: XXV ° C | (I) ACD |
| Molaris solubility | 2.1 x 10-6 Mol / l | Unbuffered aqua PH 5.73; Temp: XXV ° C | (I) ACD |
| Pondus | 631,80 | ||
| PKA | 4.78 ± 0.10 | Most Acidic Temp: XXV ° C | (I) ACD |
| PKA | -2.31 ± 0.60 | Maxime basic temp: XXV ° | (I) ACD |
| Vapor | 1.42 X 10-25 Torr | Temp: XXV ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densitas
| Res | Valor | Conditio | Fons |
| Densitas | 1.154 ± 0.06 G / CM3 | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
| Molaris volumine | 547,3 ± 3.0 cm3 / mol | Temp: XX ° C; Press: DCCLX Torr | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Res | Valor | Conditio | Fons |
| Sponte Rotatable vincula | 20 | (I) ACD | |
| H acceptors | 8 | (I) ACD | |
| H donos | 2 | (I) ACD | |
| H donator / Acceptor Sum | 10 | (I) ACD | |
| logp | 7,397 ± 0.598 | Temp: XXV ° C | (I) ACD |
| Pondus | 631,80 |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Structuram related
| Res | Valor | Conditio | Fons |
| Polar superficies regio | CVI A2 | (I) ACD | |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Scelerum
| Res | Valor | Conditio | Fons |
| PRAETERITUS | 779.4 ± 60.0 ° C | Press: DCCLX Torr | (I) ACD |
| Enthalpy vaporation | 118.97 ± 3.0 KJ / mol | Press: DCCLX Torr | (I) ACD |
| Flash Point | 425,2 ± 32.9 ° C | (I) ACD |
(I) Calculus in ratione progressionem progressionem (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra praesto
1h NMR
13c NMR
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