ChemSpider 2D Image | S-Methyl (1E)-1-propene-1-sulfonothioate | C4H8O2S2

S-Methyl (1E)-1-propene-1-sulfonothioate

  • Molecular FormulaC4H8O2S2
  • Average mass152.235 Da
  • Monoisotopic mass151.996567 Da
  • ChemSpider ID4509625
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-Propène-1-sulfonothioate de S-méthyle [French] [ACD/IUPAC Name]
1-Propene-1-sulfonothioic acid, S-methyl ester, (1E)- [ACD/Index Name]
S-Methyl (1E)-1-propene-1-sulfonothioate [ACD/IUPAC Name]
S-Methyl-(1E)-1-propen-1-sulfonothioat [German] [ACD/IUPAC Name]
117869-74-6 [RN]
1-PROPENE-1-SULFONOTHIOICACID, S-METHYL ESTER, (1E)-
Methyl 1-propenethiosulfonate
S-Methyl-1-propenethiosulfonate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 97.9±22.6 °C
Index of Refraction: 1.518
Molar Refractivity: 37.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 94.88
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 94.88
Polar Surface Area: 68 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 123.2±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0237  (Modified Grain method)
    Subcooled liquid VP: 0.0298 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9198
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3187e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.161E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -2.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2725
   Biowin6 (MITI Non-Linear Model):   0.1452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 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):  3.97 Pa (0.0298 mm Hg)
  Log Koa (Koawin est  ): 3.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-007 
       Octanol/air (Koa) model:  1.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-005 
       Mackay model           :  6.04E-005 
       Octanol/air (Koa) model:  1.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.5968 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.1968 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.251 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.538 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.57
      Log Koc:  1.649 

 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 = 0.117 (BCF = 1.31)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       18.3  hours
    Half-Life from Model Lake :      303.1  hours   (12.63 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.205           0.892        1000       
   Water     45              360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 289 hr




                    

Click to predict properties on the Chemicalize site






Advertisement