ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)oxirane | C8H6Cl2O

2-(3,4-Dichlorophenyl)oxirane

  • Molecular FormulaC8H6Cl2O
  • Average mass189.039 Da
  • Monoisotopic mass187.979568 Da
  • ChemSpider ID10214616

More details:

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

2-(3,4-Dichlorophenyl)oxirane [ACD/IUPAC Name]
2-(3,4-Dichloro-phenyl)-oxirane
2-(3,4-Dichlorophényl)oxirane [French] [ACD/IUPAC Name]
2-(3,4-Dichlorphenyl)oxiran [German] [ACD/IUPAC Name]
52909-94-1 [RN]
Oxirane, 2-(3,4-dichlorophenyl)- [ACD/Index Name]
[52909-94-1] [RN]
2-(3,4-dichlorophenyl)-oxirane
MFCD07784084

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 264.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 142.6±26.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 45.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.66
    ACD/KOC (pH 5.5): 748.07
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.66
    ACD/KOC (pH 7.4): 748.07
    Polar Surface Area: 13 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 132.4±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Modified Grain method)
    Subcooled liquid VP: 0.0407 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):  173.2
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -3.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0547
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1982
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5989
 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):  5.43 Pa (0.0407 mm Hg)
  Log Koa (Koawin est  ): 6.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-007 
       Octanol/air (Koa) model:  8.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.42E-005 
       Octanol/air (Koa) model:  6.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3814 E-12 cm3/molecule-sec
      Half-Life =     7.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.21E-005 (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 = 1.516 (BCF = 32.81)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      152.4  hours   (6.351 days)
    Half-Life from Model Lake :       1778  hours   (74.09 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             186          1000       
   Water     19.6            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.344           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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