ChemSpider 2D Image | Methyl hypochlorite | CH3ClO

Methyl hypochlorite

  • Molecular FormulaCH3ClO
  • Average mass66.487 Da
  • Monoisotopic mass65.987244 Da
  • ChemSpider ID71388

More details:






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

Hypochlorite de méthyle [French] [ACD/IUPAC Name]
Hypochlorous acid, methyl ester [ACD/Index Name]
Methyl hypochlorite [ACD/IUPAC Name]
Methylhypochlorit [German] [ACD/IUPAC Name]
593-78-2 [RN]
6105-18-6 [RN]
chloromethyl ether
hypochlorous acid methyl ester
Methoxychlor [BSI] [ISO] [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: -6.3±9.0 °C at 760 mmHg
Vapour Pressure: 2238.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.4±3.0 kJ/mol
Flash Point: -36.2±18.8 °C
Index of Refraction: 1.343
Molar Refractivity: 13.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 42.99
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.99
Polar Surface Area: 9 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 18.4±3.0 dyne/cm
Molar Volume: 62.8±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  7.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -114.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.905e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4712e+005 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]:  3.490E-004 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)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.8874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5148
   Biowin6 (MITI Non-Linear Model):   0.6515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.87E+005 Pa (1.4E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-010 
       Mackay model           :  1.29E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8296 E-12 cm3/molecule-sec
      Half-Life =    12.893 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000349 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:        2.2  hours
    Half-Life from Model Lake :      92.37  hours   (3.849 days)

 Removal In Wastewater Treatment:
    Total removal:              23.31  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.43  percent
    Total to Air:               21.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.6            309          1000       
   Water     45.5            360          1000       
   Soil      18.9            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 171 hr




                    

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