ChemSpider 2D Image | 2-(4-Chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one | C22H19ClFNO

2-(4-Chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

  • Molecular FormulaC22H19ClFNO
  • Average mass367.844 Da
  • Monoisotopic mass367.113922 Da
  • ChemSpider ID4414810

More details:

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

2-(4-Chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-(4-fluorophényl)-6,6-diméthyl-1,5,6,7-tétrahydro-4H-indol-4-one [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-(4-fluorphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-on [German] [ACD/IUPAC Name]
4H-Indol-4-one, 2-(4-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydro-6,6-dimethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18090.84
ACD/KOC (pH 5.5): 38821.79
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18090.84
ACD/KOC (pH 7.4): 38821.79
Polar Surface Area: 22 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 296.5±7.0 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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-007 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):  0.001815
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.541E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -10.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5429
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4610  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1375
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5521
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 17.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  2.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0789 E-12 cm3/molecule-sec
      Half-Life =     2.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.236E+005
      Log Koc:  5.860 

 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 = 4.086 (BCF = 1.22e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+009  hours   (1.154E+008 days)
    Half-Life from Model Lake : 3.021E+010  hours   (1.259E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       2.97e-006       50.5         1000       
   Water     0.983           4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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