ChemSpider 2D Image | Chloromethyl chloroformate | C2H2Cl2O2

Chloromethyl chloroformate

  • Molecular FormulaC2H2Cl2O2
  • Average mass128.942 Da
  • Monoisotopic mass127.943184 Da
  • ChemSpider ID56498

More details:






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

Carbonochloridate de chlorométhyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, chloromethyl ester [ACD/Index Name]
Chlormethylcarbonochloridat [German] [ACD/IUPAC Name]
chlormethylchlorocarbonat [German]
Chlorocarbonate de chlorométhyle
Chloromethyl carbonochloridate [ACD/IUPAC Name]
Chloromethyl chloroformate [Wiki]
[22128-62-7]
22128-62-7 [RN]
244-793-3 [EINECS]
More...

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

23181_FLUKA [DBID]
UN2745 [DBID]
ZINC04521315 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 107.9±13.0 °C at 760 mmHg
Vapour Pressure: 26.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 25.5±15.2 °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): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 111.97
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 111.97
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):  27.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  107 deg C

 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:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -1.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.860
      Log Koa (experimental database):  None

 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):  3.48E+003 Pa (26.1 mm Hg)
  Log Koa (Koawin est  ): 1.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-010 
       Octanol/air (Koa) model:  1.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-008 
       Mackay model           :  6.9E-008 
       Octanol/air (Koa) model:  1.42E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5679 E-12 cm3/molecule-sec
      Half-Life =    18.835 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 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:  0.000829 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.961  hours
    Half-Life from Model Lake :      116.6  hours   (4.858 days)

 Removal In Wastewater Treatment:
    Total removal:              27.35  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.37  percent
    Total to Air:               25.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.7            452          1000       
   Water     49.5            900          1000       
   Soil      14.7            1.8e+003     1000       
   Sediment  0.0974          8.1e+003     0          
     Persistence Time: 198 hr




                    

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