ChemSpider 2D Image | Tetrachlorooxirane | C2Cl4O

Tetrachlorooxirane

  • Molecular FormulaC2Cl4O
  • Average mass181.833 Da
  • Monoisotopic mass179.870331 Da
  • ChemSpider ID26022

More details:






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

16650-10-5 [RN]
2,2,3,3-tetrachlorooxirane
Oxirane, 2,2,3,3-tetrachloro- [ACD/Index Name]
Tetrachloroethylene oxide
Tetrachlorooxirane [ACD/IUPAC Name]
Tétrachlorooxirane [French] [ACD/IUPAC Name]
Tetrachloroxiran [German] [ACD/IUPAC Name]
5-17-01-00009 [Beilstein]
5-17-01-00009 (Beilstein Handbook Reference) [Beilstein]
Epoxyperchlorovinyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2PJ36AO63Q [DBID]
BRN 0104771 [DBID]
UNII:2PJ36AO63Q [DBID]
UNII-2PJ36AO63Q [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 149.0±35.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 56.8±26.0 °C
Index of Refraction: 1.542
Molar Refractivity: 30.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.60
ACD/KOC (pH 5.5): 188.67
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.60
ACD/KOC (pH 7.4): 188.67
Polar Surface Area: 13 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 96.5±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.216e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3399.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -4.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1483
 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):  1.22E+003 Pa (9.17 mm Hg)
  Log Koa (Koawin est  ): 4.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-009 
       Octanol/air (Koa) model:  1.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.86E-008 
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  1.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.543
      Log Koc:  0.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.270E-025  L/mol-sec
  Ka Half-Life at pH 7: 9.677E+023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      428.1  hours   (17.84 days)
    Half-Life from Model Lake :       4784  hours   (199.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            1e+005       1000       
   Water     55.2            4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 979 hr




                    

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