ChemSpider 2D Image | TRICHLOROOXIRANE | C2HCl3O

TRICHLOROOXIRANE

  • Molecular FormulaC2HCl3O
  • Average mass147.388 Da
  • Monoisotopic mass145.909302 Da
  • ChemSpider ID26202

More details:

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

16967-79-6 [RN]
2,2,3-Trichlorooxirane [ACD/IUPAC Name]
2,2,3-Trichlorooxirane [French] [ACD/IUPAC Name]
2,2,3-Trichloroxiran [German] [ACD/IUPAC Name]
Oxirane, 2,2,3-trichloro- [ACD/Index Name]
trichloroepoxyethane
Trichloroethylene epoxide
TRICHLOROOXIRANE
"2,2,3-TRICHLOROOXIRANE"
1,1,2-trichloroepoxyethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DXK2817N87 [DBID]
UNII:DXK2817N87 [DBID]
c0010 [DBID]
C11148 [DBID]
CHEBI:28888 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 148.8±35.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 62.0±26.0 °C
Index of Refraction: 1.513
Molar Refractivity: 25.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 65.63
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 65.63
Polar Surface Area: 13 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 84.8±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.711e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -3.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1881
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.1701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3585
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2401
 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):  2.11E+003 Pa (15.8 mm Hg)
  Log Koa (Koawin est  ): 4.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-009 
       Octanol/air (Koa) model:  3.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-008 
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  3.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0111 E-12 cm3/molecule-sec
      Half-Life =   967.262 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.708
      Log Koc:  0.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.190E-019  L/mol-sec
  Ka Half-Life at pH 7: 1.845E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.6  hours   (5.693 days)
    Half-Life from Model Lake :       1592  hours   (66.35 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.33            2.32e+004    1000       
   Water     53              1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 704 hr

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