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

2-Amino-1-(2,6-difluorophenyl)-4-(2-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 ID2796557

More details:

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

2-Amino-1-(2,6-difluorophényl)-4-(2-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-(2-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-(2-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-(2-fluorophenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
2-amino-1-(2,6-difluorophenyl)-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2-Amino-1-(2,6-difluoro-phenyl)-4-(2-fluoro-phenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
2-amino-1-(2,6-difluorophenyl)-4-(2-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

A2830/0119557 [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: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.0±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): 1307.19
ACD/KOC (pH 5.5): 5913.65
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1311.58
ACD/KOC (pH 7.4): 5933.51
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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-011  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  1.233
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.871 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 :   2.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.875E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7509
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4204  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7231  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2020
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9361
 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):  7.71E-007 Pa (5.78E-009 mm Hg)
  Log Koa (Koawin est  ): 14.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89 
       Octanol/air (Koa) model:  98.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5606 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+005
      Log Koc:  5.298 

 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 = 2.900 (BCF = 793.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+008  hours   (1.761E+007 days)
    Half-Life from Model Lake : 4.612E+009  hours   (1.922E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000938        1.55         1000       
   Water     3.51            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  8.02            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

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