ChemSpider 2D Image | S-[(1E)-1-Propen-1-yl] 1-propanesulfonothioate | C6H12O2S2

S-[(1E)-1-Propen-1-yl] 1-propanesulfonothioate

  • Molecular FormulaC6H12O2S2
  • Average mass180.288 Da
  • Monoisotopic mass180.027863 Da
  • ChemSpider ID4509623
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Propanesulfonothioate de S-[(1E)-1-propén-1-yle] [French] [ACD/IUPAC Name]
1-Propanesulfonothioic acid, S-[(1E)-1-propen-1-yl] ester [ACD/Index Name]
S-[(1E)-1-Propen-1-yl] 1-propanesulfonothioate [ACD/IUPAC Name]
S-[(1E)-1-Propen-1-yl]-1-propansulfonothioat [German] [ACD/IUPAC Name]
1-Propenyl propanethiosulfonate
S-1-Propenylpropanethiosulfonate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 270.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 117.2±22.6 °C
Index of Refraction: 1.508
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.24
ACD/KOC (pH 5.5): 183.97
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.24
ACD/KOC (pH 7.4): 183.97
Polar Surface Area: 68 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 156.2±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00266  (Modified Grain method)
    Subcooled liquid VP: 0.00527 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):  986.5
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.396E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -2.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2878
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5819
 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):  0.703 Pa (0.00527 mm Hg)
  Log Koa (Koawin est  ): 4.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-006 
       Octanol/air (Koa) model:  8.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  7.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.8129 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 299.4129 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.391 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.721 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): 0.000248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.6
      Log Koc:  2.181 

 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 = 0.874 (BCF = 7.477)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.89  hours
    Half-Life from Model Lake :      242.3  hours   (10.1 days)

 Removal In Wastewater Treatment:
    Total removal:               5.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                3.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           0.864        1000       
   Water     31              360          1000       
   Soil      68.7            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 346 hr




                    

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