ChemSpider 2D Image | 2-Chloro-1-(chlorooxy)-1-oxoethane | C2H2Cl2O2

2-Chloro-1-(chlorooxy)-1-oxoethane

  • Molecular FormulaC2H2Cl2O2
  • Average mass128.942 Da
  • Monoisotopic mass127.943184 Da
  • ChemSpider ID9507421

More details:






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

2-Chlor-1-(chloroxy)-1-oxoethan [German] [ACD/IUPAC Name]
2-Chloro-1-(chlorooxy)-1-oxoethane [ACD/IUPAC Name]
2-Chloro-1-(chlorooxy)-1-oxoéthane [French] [ACD/IUPAC Name]
Ethane, 2-chloro-1-(chlorooxy)-1-oxo- [ACD/Index Name]
66998-80-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 138.5±40.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 46.9±22.7 °C
Index of Refraction: 1.432
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 101.91
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 101.91
Polar Surface Area: 26 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 87.8±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.312e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.974E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5748
   Biowin2 (Non-Linear Model)     :   0.3374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.1968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8474
 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):  1.24E+003 Pa (9.32 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.72E-008 
       Mackay model           :  1.93E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1100 E-12 cm3/molecule-sec
      Half-Life =    97.214 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.937E+007  L/mol-sec
  Kb Half-Life at pH 8:       0.012  seconds
  Kb Half-Life at pH 7:       0.117  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      17.89  hours
    Half-Life from Model Lake :      290.4  hours   (12.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            2.33e+003    1000       
   Water     49.8            900          1000       
   Soil      39.5            1.8e+003     1000       
   Sediment  0.098           8.1e+003     0          
     Persistence Time: 472 hr




                    

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