ChemSpider 2D Image | FG3855000 | C3H5ClOS

FG3855000

  • Molecular FormulaC3H5ClOS
  • Average mass124.589 Da
  • Monoisotopic mass123.974960 Da
  • ChemSpider ID17059

More details:

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

(S)-Ethyl chlorothiolformate
(Ethylthio)carbonyl chloride
220-928-1 [EINECS]
2941-64-2 [RN]
Carbonochloridothioate de S-éthyle [French] [ACD/IUPAC Name]
Carbonochloridothioic acid, S-ethyl ester [ACD/Index Name]
chloro(ethylsulfanyl)methanone
Ethyl chlorothioformate
FG3855000
S-Ethyl carbonochloridothioate [ACD/IUPAC Name]
More...

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

8B294Z76EO [DBID]
MFCD00037110 [DBID]
CCRIS 4642 [DBID]
E17909_ALDRICH [DBID]
e2 [DBID]
HSDB 5906 [DBID]
NCGC00091793-01 [DBID]
UN2826 [DBID]
UNII:8B294Z76EO [DBID]
UNII-8B294Z76EO [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 132.0±9.0 °C at 760 mmHg
Vapour Pressure: 9.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 30.6±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.82
ACD/KOC (pH 5.5): 262.46
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.82
ACD/KOC (pH 7.4): 262.46
Polar Surface Area: 42 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 100.5±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.772e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61404 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 :   1.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -1.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6882
   Biowin2 (Non-Linear Model)     :   0.7755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9239  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3913
   Biowin6 (MITI Non-Linear Model):   0.3493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  493 Pa (3.7 mm Hg)
  Log Koa (Koawin est  ): 1.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-009 
       Octanol/air (Koa) model:  1.63E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-007 
       Mackay model           :  4.86E-007 
       Octanol/air (Koa) model:  1.31E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9967 E-12 cm3/molecule-sec
      Half-Life =     2.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-007 (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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.728  hours
    Half-Life from Model Lake :      112.4  hours   (4.685 days)

 Removal In Wastewater Treatment:
    Total removal:              32.77  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.29  percent
    Total to Air:               31.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.1            51.4         1000       
   Water     56.3            360          1000       
   Soil      17.5            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 126 hr

Click to predict properties on the Chemicalize site


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