ChemSpider 2D Image | 2-Benzoyl-3-[1-(4-fluorobenzyl)-2-methyl-1H-indol-3-yl]acrylonitrile | C26H19FN2O

2-Benzoyl-3-[1-(4-fluorobenzyl)-2-methyl-1H-indol-3-yl]acrylonitrile

  • Molecular FormulaC26H19FN2O
  • Average mass394.440 Da
  • Monoisotopic mass394.148132 Da
  • ChemSpider ID3521211

More details:

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

2-Benzoyl-3-[1-(4-fluorbenzyl)-2-methyl-1H-indol-3-yl]acrylonitril [German] [ACD/IUPAC Name]
2-Benzoyl-3-[1-(4-fluorobenzyl)-2-methyl-1H-indol-3-yl]acrylonitrile [ACD/IUPAC Name]
2-Benzoyl-3-[1-(4-fluorobenzyl)-2-méthyl-1H-indol-3-yl]acrylonitrile [French] [ACD/IUPAC Name]
Benzenepropanenitrile, α-[[1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl]methylene]-β-oxo- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.9±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 118.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18730.53
ACD/KOC (pH 5.5): 39799.52
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18730.53
ACD/KOC (pH 7.4): 39799.52
Polar Surface Area: 46 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 343.7±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.0002406
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2464
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7628  (months      )
   Biowin4 (Primary Survey Model) :   3.1410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1558
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0308
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 19.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  3.58E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6895 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.545E+006
      Log Koc:  6.406 

 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 = 2.533 (BCF = 340.9)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.185E+009  hours   (2.577E+008 days)
    Half-Life from Model Lake : 6.747E+010  hours   (2.811E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000454        1.21         1000       
   Water     1.17            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

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