2-Amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Molecular FormulaC₂₇H₂₉N₃O₅
Average mass475.536 Da
Monoisotopic mass475.210724 Da
ChemSpider ID2493114

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Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]

2-Amino-1-(2,5-diméthoxyphényl)-4-(3-hydroxy-4-méthoxyphényl)-7,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]

2-Amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]

3-Quinolinecarbonitrile, 2-amino-1-(2,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo- [ACD/Index Name]

2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonitrile

2-AMINO-1-(2,5-DIMETHOXYPHENYL)-4-(3-HYDROXY-4-METHOXYPHENYL)-7,7-DIMETHYL-5-OXO-6,8-DIHYDRO-4H-QUINOLINE-3-CARBONITRILE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2035/0085480 [DBID]

ChemDiv1_017634 [DBID]

MLS000085777 [DBID]

SMR000020906 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental LogP:
  
  2.404 Vitas-M STK760533

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	717.4±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	108.6±3.0 kJ/mol
Flash Point:	387.7±32.9 °C
Index of Refraction:	1.647
Molar Refractivity:	130.0±0.4 cm³
#H bond acceptors:	8
#H bond donors:	3
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	2.40
ACD/LogD (pH 5.5):	3.61
ACD/BCF (pH 5.5):	326.30
ACD/KOC (pH 5.5):	2179.27
ACD/LogD (pH 7.4):	3.62
ACD/BCF (pH 7.4):	331.31
ACD/KOC (pH 7.4):	2212.71
Polar Surface Area:	118 Å²
Polarizability:	51.5±0.5 10^-24cm³
Surface Tension:	65.0±5.0 dyne/cm
Molar Volume:	357.7±5.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-016  (Modified Grain method)
    Subcooled liquid VP: 4.08E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.975
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.226E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1658
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2338
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4647
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.44E-011 Pa (4.08E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.4955 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.455 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+005
      Log Koc:  5.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.057 (BCF = 113.9)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.552E+013  hours   (6.467E+011 days)
    Half-Life from Model Lake : 1.693E+014  hours   (7.055E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000582        0.733        1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.657           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

Click to predict properties on the Chemicalize site

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2-Amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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