ChemSpider 2D Image | S-Isopropyl 2-propanesulfonothioate | C6H14O2S2

S-Isopropyl 2-propanesulfonothioate

  • Molecular FormulaC6H14O2S2
  • Average mass182.304 Da
  • Monoisotopic mass182.043518 Da
  • ChemSpider ID467244

More details:

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

2-Propanesulfonothioate de S-isopropyle [French] [ACD/IUPAC Name]
2-Propanesulfonothioic acid, S-(1-methylethyl) ester [ACD/Index Name]
S-Isopropyl 2-propanesulfonothioate [ACD/IUPAC Name]
S-ISOPROPYL 2-PROPANESULPHONOTHIOATE
S-Isopropyl-2-propansulfonothioat [German] [ACD/IUPAC Name]
10027-69-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 293.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 131.4±18.7 °C
Index of Refraction: 1.483
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.37
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.37
Polar Surface Area: 68 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 163.3±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.015  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  843.7
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42547 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]:  4.265E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -2.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.023
      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)    :   0.0701
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 5.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  2.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  2.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9331 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.1
      Log Koc:  2.042 

 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 = 0.926 (BCF = 8.435)
       log Kow used: 2.11 (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:               3.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.145           1            1000       
   Water     30.2            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 390 hr

Click to predict properties on the Chemicalize site


Advertisement