C38H49NO7 1- Acidum pyrrholidinedodecanoicum, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)

Basic Information:

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Product Detail

Product Tags

Corporalis proprietatibus

Key Physical Properties	Precium	Conditio
M. Pondus	631.80	-
Fervens (Predicted)	779.4±60.0 °C	Press: 760 Torr
Densitas (Predicted)	1.154±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicta)	4.78±0.10	Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI SMILES O=C(O)CCCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C= C4
Isomeric SMILES C(OC[C@H]1N(C(CCCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3 =CC=C(OC)C=C3)C4=CC=CC=C4
InChI'
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45- 2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32-33,40H,3- 8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
InChI Key
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Alii nomen huic substantiae
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoicum acidum (ACI)

Praedicta Properties

Properties praesto

Biological

Chemical

Density

Lipinski

Structure Related

Scelerisque

Biological

Property	Precium	Conditio	Source
Bioconcentration Factor	2.46 x 105	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.46 x 105	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.42 x 105	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	2.11 x 105	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	92400	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	14000	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	1510	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	192	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	58.6	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	45.3	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Precium	Conditio	Source
Koc	2.52 x 105	pH 1; Temp: 25 °C	(1) ACD
Koc	2.51 x 105	pH 2; Temp: 25 °C	(1) ACD
Koc	2.47 x 105	pH 3; Temp: 25 °C	(1) ACD
Koc	2.16 x 105	pH 4; Temp: 25 °C	(1) ACD
Koc	94500	pH 5; Temp: 25 °C	(1) ACD
Koc	14300	pH 6; Temp: 25 °C	(1) ACD
Koc	1550	pH 7; Temp: 25 °C	(1) ACD
Koc	196	pH 8; Temp: 25 °C	(1) ACD
Koc	59.9	pH 9; Temp: 25 °C	(1) ACD
Koc	46.3	pH 10; Temp: 25 °C	(1) ACD
logD	7.40	pH 1; Temp: 25 °C	(1) ACD

Property	Precium	Conditio	Source
logD	7.40	pH 2; Temp: 25 °C	(1) ACD
logD	7.39	pH 3; Temp: 25 °C	(1) ACD
logD	7.33	pH 4; Temp: 25 °C	(1) ACD
logD	6.97	pH 5; Temp: 25 °C	(1) ACD
logD	6.15	pH 6; Temp: 25 °C	(1) ACD
logD	5.19	pH 7; Temp: 25 °C	(1) ACD
logD	4.29	pH 8; Temp: 25 °C	(1) ACD
logD	3.77	pH 9; Temp: 25 °C	(1) ACD
logD	3.66	pH 10; Temp: 25 °C	(1) ACD
logP	7.397±0.598	Temp: 25 °C	(1) ACD
Missa Solubilitas intrinseca	1.3 x 10-4 g/L	Temp: 25 °C	(1) ACD
Missa Solubilitas	1.3 x 10-4 g/L	pH 1; Temp: 25 °C	(1) ACD
Missa Solubilitas	1.3 x 10-4 g/L	pH 2; Temp: 25 °C	(1) ACD
Missa Solubilitas	1.3 x 10-4 g/L	pH 3; Temp: 25 °C	(1) ACD
Missa Solubilitas	1.5 x 10-4 g/L	pH 4; Temp: 25 °C	(1) ACD
Missa Solubilitas	3.5 x 10-4 g/L	pH 5; Temp: 25 °C	(1) ACD
Missa Solubilitas	2.3 x 10-3 g/L	pH 6; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.021 g/L	pH 7; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.17 g/L	pH 8; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.55 g/L	pH 9; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.69 g/L	pH 10; Temp: 25 °C	(1) ACD
Missa Solubilitas	1.3 x 10-3 g/L	Aquam non gratuitam pH 5.73; Temp: 25 °C	(1) ACD
Molares Intrinsicas Solubility	2.1 x 10-7 mol/L	Temp: 25 °C	(1) ACD
Molares Solubility	2.1 x 10-7 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molares Solubility	2.1 x 10-7 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molares Solubility	2.1 x 10-7 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molares Solubility	2.4 x 10-7 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molares Solubility	5.5 x 10-7 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molares Solubility	3.6 x 10-6 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molares Solubility	3.4 x 10-5 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molares Solubility	2.7 x 10-4 mol/L	pH 8; Temp: 25 °C	(1) ACD
Molares Solubility	8.7 x 10-4 mol/L	pH 9; Temp: 25 °C	(1) ACD

Property	Precium	Conditio	Source
Molares Solubility	1.1 x 10-3 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molares Solubility	2.1 x 10-6 mol/L	Aquam non gratuitam pH 5.73; Temp: 25 °C	(1) ACD
M. Pondus	631.80
pKa	4.78±0.10	Most acidic Temp: 25 °C	(1) ACD
pKa	-2.31±0.60	Most Basic Temp: 25 °C	(1) ACD
Vapor Pressura	1.42 x 10-25 Torr	Temp: 25 °C	(1) ACD

Density

Property	Precium	Conditio	Source
Density	1.154±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	547.3±3.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Precium	Conditio	Source
Sponte rotatable vincula	20		(1) ACD
H. Acceptores	8		(1) ACD
H Donors	2		(1) ACD
H Donor/Acceptor Sum	10		(1) ACD
logP	7.397±0.598	Temp: 25 °C	(1) ACD
M. Pondus	631.80

Structure Related

Property	Precium	Conditio	Source
Superficies Polar Area	106 A2	(1) ACD

Scelerisque

Property	Precium	Conditio	Source
fervens	779.4±60.0 °C	Press: 760 Torr	(1) ACD
Enthalpy of Vaporization	118.97±3.0 kJ/mol	Press: 760 Torr	(1) ACD
Flash Point	425.2±32.9 °C		(1) ACD