ChemSpider 2D Image | Propyl propanethiosulfonate | C6H14O2S2

Propyl propanethiosulfonate

  • Molecular FormulaC6H14O2S2
  • Average mass182.304 Da
  • Monoisotopic mass182.043518 Da
  • ChemSpider ID461363

More details:






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

1113-13-9 [RN]
1-Propanesulfonothioate de S-propyle [French] [ACD/IUPAC Name]
1-Propanesulfonothioic acid, S-propyl ester [ACD/Index Name]
PROPYL PROPANE THIOSULFONATE
Propyl propanethiosulfonate
S-Propyl 1-propanesulfonothioate [ACD/IUPAC Name]
S-Propyl propane-1-sulfonothioate
S-Propyl-1-propansulfonothioat [German] [ACD/IUPAC Name]
1-(propylsulfonylthio)propane
1-propylsulfonylsulfanylpropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H5E892YJGG [DBID]
UNII:H5E892YJGG [DBID]
UNII-H5E892YJGG [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 140.6±19.3 °C
Index of Refraction: 1.486
Molar Refractivity: 46.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.07
ACD/KOC (pH 5.5): 359.16
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.07
ACD/KOC (pH 7.4): 359.16
Polar Surface Area: 68 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 162.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00335  (Modified Grain method)
    Subcooled liquid VP: 0.00681 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):  631.9
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -2.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.2729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  0.908 Pa (0.00681 mm Hg)
  Log Koa (Koawin est  ): 5.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-006 
       Octanol/air (Koa) model:  3.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000119 
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  2.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5538 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000192 (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 = 1.039 (BCF = 10.95)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.82  hours   (1.159 days)
    Half-Life from Model Lake :      416.7  hours   (17.36 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           1.05         1000       
   Water     28.6            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 403 hr




                    

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