ChemSpider 2D Image | MFCD01156879 | C18H13ClN2O

MFCD01156879

  • Molecular FormulaC18H13ClN2O
  • Average mass308.762 Da
  • Monoisotopic mass308.071655 Da
  • ChemSpider ID4214989

More details:

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

[1-(4-Chlorophenyl)-3-oxo-3-phenylpropyl]malononitrile [ACD/IUPAC Name]
[1-(4-Chlorophényl)-3-oxo-3-phénylpropyl]malononitrile [French] [ACD/IUPAC Name]
[1-(4-Chlorphenyl)-3-oxo-3-phenylpropyl]malononitril [German] [ACD/IUPAC Name]
2-(1-(4-CHLOROPHENYL)-3-OXO-3-PHENYLPROPYL)MALONONITRILE
MFCD01156879
Propanedinitrile, 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]- [ACD/Index Name]
(α-Phenacyl-4-chlorobenzyl)malononitrile
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]methane-1,1-dicarbonitrile
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedinitrile
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]malononitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/09902038 [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: 558.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.6±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 965.68
    ACD/KOC (pH 5.5): 4765.89
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 965.68
    ACD/KOC (pH 7.4): 4765.89
    Polar Surface Area: 65 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 247.5±3.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.7709
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2217
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0702  (months      )
   Biowin4 (Primary Survey Model) :   3.0207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8200
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 15.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6820 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.075E+004
      Log Koc:  4.317 

 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 = 1.964 (BCF = 91.96)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.78E+009  hours   (2.408E+008 days)
    Half-Life from Model Lake : 6.305E+010  hours   (2.627E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.92e-006       18.8         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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