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ChemSpider 2D Image | 4-(2,5-Dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C25H24N2O3

4-(2,5-Dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID2140103

More details:

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

3-Quinolinecarbonitrile, 4-(2,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-7-phenyl- [ACD/Index Name]
4-(2,5-Dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-(2,5-Diméthoxyphényl)-2-méthyl-5-oxo-7-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-(2,5-Dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
(4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
330646-28-1 [RN]
4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4-(2,5-Dimethoxy-phenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinoline- 3-carbonitrile
4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinoline-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12892788 [DBID]
BAS 01051825 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 588.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.7±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 113.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1120.99
    ACD/KOC (pH 5.5): 5302.78
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1120.99
    ACD/KOC (pH 7.4): 5302.79
    Polar Surface Area: 71 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 321.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.95E-010 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):  6.239
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.644E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5258
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9898  (months      )
   Biowin4 (Primary Survey Model) :   3.2479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2208
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2092
 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):  9.27E-008 Pa (6.95E-010 mm Hg)
  Log Koa (Koawin est  ): 17.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  4.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.7684 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.763437 E-17 cm3/molecule-sec
      Half-Life =     0.148 Days (at 7E11 mol/cm3)
      Half-Life =      3.543 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.311E+004
      Log Koc:  4.864 

 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 = 2.393 (BCF = 247.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.083E+011  hours   (3.784E+010 days)
    Half-Life from Model Lake : 9.908E+012  hours   (4.128E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.24e-005       0.953        1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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