ChemSpider 2D Image | Methyl propane(dithioate) | C4H8S2

Methyl propane(dithioate)

  • Molecular FormulaC4H8S2
  • Average mass120.236 Da
  • Monoisotopic mass120.006737 Da
  • ChemSpider ID194206

More details:

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

5415-95-2 [RN]
Methyl propane(dithioate) [ACD/IUPAC Name]
Methyl-propan(dithioat) [German] [ACD/IUPAC Name]
Propane(dithioate) de méthyle [French] [ACD/IUPAC Name]
Propane(dithioic) acid, methyl ester [ACD/Index Name]
methyl propanedithioate
MFCD16038345

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

NSC11322 [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: 159.6±9.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 50.3±18.7 °C
Index of Refraction: 1.545
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.55
ACD/KOC (pH 5.5): 270.61
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.55
ACD/KOC (pH 7.4): 270.61
Polar Surface Area: 57 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 113.5±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7618
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -1.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.3830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 2.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  1.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  1.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0769 E-12 cm3/molecule-sec
      Half-Life =     2.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.39
      Log Koc:  1.016 

 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 = 0.309 (BCF = 2.036)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000887 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.843  hours
    Half-Life from Model Lake :        112  hours   (4.668 days)

 Removal In Wastewater Treatment:
    Total removal:              28.58  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.41  percent
    Total to Air:               27.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.2            63           1000       
   Water     49.5            360          1000       
   Soil      26.2            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 147 hr

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