ChemSpider 2D Image | (4-Chlorophenyl)(3-phenyl-2-oxiranyl)methanone | C15H11ClO2

(4-Chlorophenyl)(3-phenyl-2-oxiranyl)methanone

  • Molecular FormulaC15H11ClO2
  • Average mass258.700 Da
  • Monoisotopic mass258.044769 Da
  • ChemSpider ID201341

More details:

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

(4-Chlorophenyl)(3-phenyl-2-oxiranyl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(3-phényl-2-oxiranyl)méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)(3-phenyl-2-oxiranyl)methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)(3-phenyloxiranyl)- [ACD/Index Name]
MFCD00138725 [MDL number]
(4-chlorophenyl)(3-phenyloxiran-2-yl)methanone
2-(4-chlorobenzoyl)-3-phenyloxirane
2-(p-chlorobenzoyl)-3-phenyloxirane
40327-53-5 [RN]
5333-60-8 [RN]

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

NSC26688 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 417.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 176.0±27.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 301.04
    ACD/KOC (pH 5.5): 2069.21
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 301.04
    ACD/KOC (pH 7.4): 2069.21
    Polar Surface Area: 30 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 197.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-006  (Modified Grain method)
    Subcooled liquid VP: 7.56E-005 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):  8.102
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2295
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7835
 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):  0.0101 Pa (7.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  0.00885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0177 E-12 cm3/molecule-sec
      Half-Life =     1.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  583.6
      Log Koc:  2.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.766E-005  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.140E-006  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7: 1.244E+004  years    [cis-isomer]
  Ka Half-Life at pH 7: 5.305E+004  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.74)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+005  hours   (5787 days)
    Half-Life from Model Lake : 1.515E+006  hours   (6.314E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0467          36.6         1000       
   Water     11.2            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.65            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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