ChemSpider 2D Image | Hemisulfur mustard | C3H7ClS

Hemisulfur mustard

  • Molecular FormulaC3H7ClS
  • Average mass110.606 Da
  • Monoisotopic mass109.995697 Da
  • ChemSpider ID10500

More details:

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

1-Chlor-2-(methylsulfanyl)ethan [German] [ACD/IUPAC Name]
1-Chloro-2-(methylsulfanyl)ethane [ACD/IUPAC Name]
1-Chloro-2-(méthylsulfanyl)éthane [French] [ACD/IUPAC Name]
1-chloro-2-(methylthio)ethane
2-(Methylthio)ethyl chloride
208-828-6 [EINECS]
2-Chloroethyl Methyl Sulfide
2-Methylthioethyl chloride
542-81-4 [RN]
Ethane, 1-chloro-2- (methylthio)-
More...

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

1731033 [DBID]
23050_FLUKA [DBID]
242632_ALDRICH [DBID]
NSC 91724 [DBID]
NSC91724 [DBID]
ZINC01592634 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 140.0±0.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.469
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.26
ACD/KOC (pH 5.5): 267.33
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.26
ACD/KOC (pH 7.4): 267.33
Polar Surface Area: 25 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 103.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4105
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3245 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-004  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.183E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -1.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.3978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.3946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7938
 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):  1.11E+003 Pa (8.3 mm Hg)
  Log Koa (Koawin est  ): 3.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  7.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-008 
       Mackay model           :  2.17E-007 
       Octanol/air (Koa) model:  5.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8200 E-12 cm3/molecule-sec
      Half-Life =     1.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.581 (BCF = 3.814)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.56  hours
    Half-Life from Model Lake :      257.9  hours   (10.75 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.79            44.1         1000       
   Water     35.4            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0927          3.24e+003    0          
     Persistence Time: 352 hr

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