ChemSpider 2D Image | 2-(3,4-Difluorophenyl)oxirane | C8H6F2O

2-(3,4-Difluorophenyl)oxirane

  • Molecular FormulaC8H6F2O
  • Average mass156.129 Da
  • Monoisotopic mass156.038666 Da
  • ChemSpider ID14030491

More details:

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

111991-13-0 [RN]
2-(3,4-Difluorophenyl)oxirane [ACD/IUPAC Name]
2-(3,4-Difluorophényl)oxirane [French] [ACD/IUPAC Name]
2-(3,4-Difluorphenyl)oxiran [German] [ACD/IUPAC Name]
Oxirane, 2-(3,4-difluorophenyl)- [ACD/Index Name]
(S)-2-(3,4-Difluorophenyl)oxirane
[111991-13-0] [RN]
2-(3,4-Difluorophenyl)oxirane?
CS-11889
MFCD09728790 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 186.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 73.2±23.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 35.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.43
    ACD/KOC (pH 5.5): 223.35
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.43
    ACD/KOC (pH 7.4): 223.35
    Polar Surface Area: 13 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 116.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1424
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3282.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.308E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -3.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2941
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0316  (months      )
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3185
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 5.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  4.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  3.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3871 E-12 cm3/molecule-sec
      Half-Life =     4.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.1
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.832 (BCF = 6.793)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       56.7  hours   (2.362 days)
    Half-Life from Model Lake :      723.3  hours   (30.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            108          1000       
   Water     30.4            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 970 hr

    Click to predict properties on the Chemicalize site


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