ChemSpider 2D Image | 2,2-Dichlorooxirane | C2H2Cl2O

2,2-Dichlorooxirane

  • Molecular FormulaC2H2Cl2O
  • Average mass112.943 Da
  • Monoisotopic mass111.948273 Da
  • ChemSpider ID106734

More details:

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

1,1-Dichloroethylene epoxide
2,2-Dichlorooxirane [ACD/IUPAC Name]
2,2-Dichlorooxirane [French] [ACD/IUPAC Name]
2,2-Dichloroxiran [German] [ACD/IUPAC Name]
68226-83-5 [RN]
Oxirane, 2,2-dichloro- [ACD/Index Name]
69205-07-8 [RN]
MFCD00871864

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

C14857 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 113.0±35.0 °C at 760 mmHg
Vapour Pressure: 25.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 117.4±25.3 °C
Index of Refraction: 1.485
Molar Refractivity: 20.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.22
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.22
Polar Surface Area: 13 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 72.1±5.0 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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.278e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -3.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0603
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.1847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0953
 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):  1.47E+004 Pa (110 mm Hg)
  Log Koa (Koawin est  ): 3.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-010 
       Octanol/air (Koa) model:  9.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-009 
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  7.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0140 E-12 cm3/molecule-sec
      Half-Life =   763.454 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.411
      Log Koc:  0.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.244E-014  L/mol-sec
  Ka Half-Life at pH 7: 3.517E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.84  hours   (1.785 days)
    Half-Life from Model Lake :      556.5  hours   (23.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.7             1.83e+004    1000       
   Water     50.6            900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 547 hr

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