ChemSpider 2D Image | Chloromethyl chlorosulfate | CH2Cl2O3S

Chloromethyl chlorosulfate

  • Molecular FormulaCH2Cl2O3S
  • Average mass164.996 Da
  • Monoisotopic mass163.910172 Da
  • ChemSpider ID2015342

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

256-442-1 [EINECS]
49715-04-0 [RN]
Chlormethylchlorosulfat [German]
Chlormethylsulfurochloridat [German] [ACD/IUPAC Name]
Chloromethyl chlorosulfate
Chloromethyl chlorosulphate
Chloromethyl sulfurochloridate [ACD/IUPAC Name]
Chlorosulfuric acid (HSO3), chloromethyl ester [ACD/Index Name]
Chlorosulfuric acid, chloromethyl ester
MFCD00041547 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N615783BNF [DBID]
656682_ALDRICH [DBID]
UNII:N615783BNF [DBID]
UNII-N615783BNF [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 192.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 70.3±22.6 °C
Index of Refraction: 1.477
Molar Refractivity: 26.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 91.73
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.87
ACD/KOC (pH 7.4): 91.73
Polar Surface Area: 52 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 95.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0521  (Modified Grain method)
    Subcooled liquid VP: 0.0719 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1337
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2644e+005 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 :   9.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.460E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.2338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0797
 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):  9.59 Pa (0.0719 mm Hg)
  Log Koa (Koawin est  ): 5.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-007 
       Octanol/air (Koa) model:  5.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  4.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2484 E-12 cm3/molecule-sec
      Half-Life =    43.052 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.44
      Log Koc:  1.351 

 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 = 0.820 (BCF = 6.612)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.74  hours   (3.198 days)
    Half-Life from Model Lake :      944.9  hours   (39.37 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            1.03e+003    1000       
   Water     30.7            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 795 hr




                    

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