ChemSpider 2D Image | Methyl propanesulfinate | C4H10O2S

Methyl propanesulfinate

  • Molecular FormulaC4H10O2S
  • Average mass122.186 Da
  • Monoisotopic mass122.040154 Da
  • ChemSpider ID467306

More details:






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

1-Propanesulfinate de méthyle [French] [ACD/IUPAC Name]
1-Propanesulfinic acid, methyl ester [ACD/Index Name]
Methyl 1-propanesulfinate [ACD/IUPAC Name]
Methyl propane-1-sulfinate
Methyl propanesulfinate
Methyl-1-propansulfinat [German] [ACD/IUPAC Name]
41892-32-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 174.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 59.0±22.6 °C
Index of Refraction: 1.477
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.67
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.67
Polar Surface Area: 46 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 110.4±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.483  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.347e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -5.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4483
   Biowin6 (MITI Non-Linear Model):   0.4741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  58.8 Pa (0.441 mm Hg)
  Log Koa (Koawin est  ): 5.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-008 
       Octanol/air (Koa) model:  1.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-006 
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  1.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3721 E-12 cm3/molecule-sec
      Half-Life =     1.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.37
      Log Koc:  1.482 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+004  hours   (478.2 days)
    Half-Life from Model Lake : 1.253E+005  hours   (5220 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.894           24.7         1000       
   Water     41.2            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 476 hr




                    

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