ChemSpider 2D Image | LQ7000000 | C2H3ClOS

LQ7000000

  • Molecular FormulaC2H3ClOS
  • Average mass110.563 Da
  • Monoisotopic mass109.959312 Da
  • ChemSpider ID16794

More details:

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

18369-83-0 [RN]
242-244-2 [EINECS]
Carbonochloridothioate de S-méthyle [French] [ACD/IUPAC Name]
Carbonochloridothioic acid, S-methyl ester [ACD/Index Name]
Carbonochloridothioic acid, S-methyl ester (9CI)
LQ7000000
Methyl chlorothioformate
Methyl chlorothiolformate
MFCD00015516
S-Methyl carbonochloridothioate [ACD/IUPAC Name]
More...

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

365017_ALDRICH [DBID]
BRN 0878190 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 107.6±9.0 °C at 760 mmHg
Vapour Pressure: 26.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.488
Molar Refractivity: 24.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 148.65
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.60
ACD/KOC (pH 7.4): 148.65
Polar Surface Area: 42 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 84.0±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.112e+005
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8765e+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 :   8.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -1.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6949
   Biowin2 (Non-Linear Model)     :   0.8083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9549  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3836
   Biowin6 (MITI Non-Linear Model):   0.3438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.4E+003 Pa (10.5 mm Hg)
  Log Koa (Koawin est  ): 1.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-009 
       Octanol/air (Koa) model:  7.01E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-008 
       Mackay model           :  1.71E-007 
       Octanol/air (Koa) model:  5.61E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5576 E-12 cm3/molecule-sec
      Half-Life =     6.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000837 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.808  hours
    Half-Life from Model Lake :      107.9  hours   (4.496 days)

 Removal In Wastewater Treatment:
    Total removal:              27.51  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               26.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.7            165          1000       
   Water     48.1            360          1000       
   Soil      17.1            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 154 hr

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