ChemSpider 2D Image | 2-Amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C24H20F3N3O

2-Amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC24H20F3N3O
  • Average mass423.430 Da
  • Monoisotopic mass423.155853 Da
  • ChemSpider ID4210253

More details:

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

2-Amino-1-(2,6-difluorophényl)-4-(4-fluorophényl)-7,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-Amino-1-(2,6-difluorphenyl)-4-(4-fluorphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-Amino-1-(2,6-difluoro-phenyl)-4-(4-fluoro-phenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
2-amino-1-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbonitrile

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

A2830/0119554 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1306.26
ACD/KOC (pH 5.5): 5909.43
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1311.57
ACD/KOC (pH 7.4): 5933.45
Polar Surface Area: 70 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 309.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-009 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):  0.006075
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018714 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -16.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9332
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5158  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3738
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 20.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  2.41E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2755 E-12 cm3/molecule-sec
      Half-Life =     1.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.894E+005
      Log Koc:  5.590 

 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 = 3.070 (BCF = 1176)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.085E+014  hours   (2.535E+013 days)
    Half-Life from Model Lake : 6.638E+015  hours   (2.766E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       1.44e-009       40.9         1000       
   Water     3.06            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 9.24e+003 hr

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