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

Panguna nga Impormasyon:

Detalye sa Produkto

Mga Tag sa Produkto

Pisikal nga mga kabtangan

Pangunang Pisikal nga mga Kinaiya	Bili	kahimtang
Molekular nga Timbang	631.80	-
Boiling Point (Gitagna)	779.4±60.0 °C	Press: 760 Torr
Densidad (Gitagna)	1.154±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Gitagna)	4.78±0.10	Labing Acid nga Temp: 25 °C

Ubang Ngalan ug Identifier

Canonical SMILES O=C(O)CCCCCCCCCC(=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(CCCCCCCCCCC(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(29-14-10-9-1 1-15-29,31-20-24-35(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
Yawe sa InChI
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Ubang Ngalan alang niini nga Substansya
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)

Gitagna nga mga kabtangan

Mga kabtangan nga magamit

Biyolohikal

Kemikal

Densidad

Lipinski

May Kalabutan sa Istruktura

Thermal

Biyolohikal

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

Kemikal

Property	Bili	kahimtang	Tinubdan
Si Koc	2.52 x 105	pH 1; Temperatura: 25 °C	(1) ACD
Si Koc	2.51 x 105	pH 2; Temperatura: 25 °C	(1) ACD
Si Koc	2.47 x 105	pH 3; Temperatura: 25 °C	(1) ACD
Si Koc	2.16 x 105	pH 4; Temperatura: 25 °C	(1) ACD
Si Koc	94500	pH 5; Temperatura: 25 °C	(1) ACD
Si Koc	14300	pH 6; Temperatura: 25 °C	(1) ACD
Si Koc	1550	pH 7; Temperatura: 25 °C	(1) ACD
Si Koc	196	pH 8; Temperatura: 25 °C	(1) ACD
Si Koc	59.9	pH 9; Temperatura: 25 °C	(1) ACD
Si Koc	46.3	pH 10; Temperatura: 25 °C	(1) ACD
logD	7.40	pH 1; Temperatura: 25 °C	(1) ACD

Property	Bili	kahimtang	Tinubdan
logD	7.40	pH 2; Temperatura: 25 °C	(1) ACD
logD	7.39	pH 3; Temperatura: 25 °C	(1) ACD
logD	7.33	pH 4; Temperatura: 25 °C	(1) ACD
logD	6.97	pH 5; Temperatura: 25 °C	(1) ACD
logD	6.15	pH 6; Temperatura: 25 °C	(1) ACD
logD	5.19	pH 7; Temperatura: 25 °C	(1) ACD
logD	4.29	pH 8; Temperatura: 25 °C	(1) ACD
logD	3.77	pH 9; Temperatura: 25 °C	(1) ACD
logD	3.66	pH 10; Temperatura: 25 °C	(1) ACD
logP	7.397±0.598	Temperatura: 25 °C	(1) ACD
Mass Intrinsic Solubility	1.3 x 10-4 g/L	Temperatura: 25 °C	(1) ACD
Mass Solubility	1.3 x 10-4 g/L	pH 1; Temperatura: 25 °C	(1) ACD
Mass Solubility	1.3 x 10-4 g/L	pH 2; Temperatura: 25 °C	(1) ACD
Mass Solubility	1.3 x 10-4 g/L	pH 3; Temperatura: 25 °C	(1) ACD
Mass Solubility	1.5 x 10-4 g/L	pH 4; Temperatura: 25 °C	(1) ACD
Mass Solubility	3.5 x 10-4 g/L	pH 5; Temperatura: 25 °C	(1) ACD
Mass Solubility	2.3 x 10-3 g/L	pH 6; Temperatura: 25 °C	(1) ACD
Mass Solubility	0.021 g/L	pH 7; Temperatura: 25 °C	(1) ACD
Mass Solubility	0.17 g/L	pH 8; Temperatura: 25 °C	(1) ACD
Mass Solubility	0.55 g/L	pH 9; Temperatura: 25 °C	(1) ACD
Mass Solubility	0.69 g/L	pH 10; Temperatura: 25 °C	(1) ACD
Mass Solubility	1.3 x 10-3 g/L	Ang Tubig nga Wala'y Buffer pH 5.73; Temperatura: 25 °C	(1) ACD
Molar Intrinsic Solubility	2.1 x 10-7 mol/L	Temperatura: 25 °C	(1) ACD
Molar Solubility	2.1 x 10-7 mol/L	pH 1; Temperatura: 25 °C	(1) ACD
Molar Solubility	2.1 x 10-7 mol/L	pH 2; Temperatura: 25 °C	(1) ACD
Molar Solubility	2.1 x 10-7 mol/L	pH 3; Temperatura: 25 °C	(1) ACD
Molar Solubility	2.4 x 10-7 mol/L	pH 4; Temperatura: 25 °C	(1) ACD
Molar Solubility	5.5 x 10-7 mol/L	pH 5; Temperatura: 25 °C	(1) ACD
Molar Solubility	3.6 x 10-6 mol/L	pH 6; Temperatura: 25 °C	(1) ACD
Molar Solubility	3.4 x 10-5 mol/L	pH 7; Temperatura: 25 °C	(1) ACD
Molar Solubility	2.7 x 10-4 mol/L	pH 8; Temperatura: 25 °C	(1) ACD
Molar Solubility	8.7 x 10-4 mol/L	pH 9; Temperatura: 25 °C	(1) ACD

Property	Bili	kahimtang	Tinubdan
Molar Solubility	1.1 x 10-3 mol/L	pH 10; Temperatura: 25 °C	(1) ACD
Molar Solubility	2.1 x 10-6 mol/L	Ang Tubig nga Wala'y Buffer pH 5.73; Temperatura: 25 °C	(1) ACD
Molekular nga Timbang	631.80
pKa	4.78±0.10	Labing Acid nga Temp: 25 °C	(1) ACD
pKa	-2.31±0.60	Labing sukaranan nga Temp: 25 °C	(1) ACD
Presyon sa singaw	1.42 x 10-25 Torr	Temperatura: 25 °C	(1) ACD

Densidad

Property	Bili	kahimtang	Tinubdan
Densidad	1.154±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Volume sa Molar	547.3±3.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Bili	kahimtang	Tinubdan
Libre nga Rotatable Bonds	20		(1) ACD
H Mga tigdawat	8		(1) ACD
H Mga Donor	2		(1) ACD
H Donor/Acceptor Sum	10		(1) ACD
logP	7.397±0.598	Temperatura: 25 °C	(1) ACD
Molekular nga Timbang	631.80

May Kalabutan sa Istruktura

Property	Bili	kahimtang	Tinubdan
Polar Surface Area	106 A2	(1) ACD

Thermal

Property	Bili	kahimtang	Tinubdan
Nagbukal nga Punto	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