ChemSpider 2D Image | (R)-(+)-tert-Butyl tert-butanethiosulfinate | C8H18OS2

(R)-(+)-tert-Butyl tert-butanethiosulfinate

  • Molecular FormulaC8H18OS2
  • Average mass194.358 Da
  • Monoisotopic mass194.079910 Da
  • ChemSpider ID9107572

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(+)-tert-Butyl tert-butanethiosulfinate
(R)-S-tert-butyl 2-methylpropane-2-sulfinothioate
(R)-tert-Butanethiosulfinate
2-[(R)-tert-butylsulfinyl]sulfanyl-2-methyl-propane
2-methyl-2-{[(R)-2-methylpropane-2-sulfinyl]sulfanyl}propane
2-Méthyl-2-propanesulfinothioate de S-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2-Propanesulfinothioic acid, 2-methyl-, S-(1,1-dimethylethyl) ester [ACD/Index Name]
67734-35-4 [RN]
R-(+)-tert-Butyl-tert-butanethiosulfinate
S-(2-Methyl-2-propanyl) 2-methyl-2-propanesulfinothioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 272.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 118.6±22.6 °C
    Index of Refraction: 1.519
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.46
    ACD/KOC (pH 5.5): 465.53
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.46
    ACD/KOC (pH 7.4): 465.53
    Polar Surface Area: 62 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 184.2±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00844  (Modified Grain method)
    Subcooled liquid VP: 0.0124 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):  155.4
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2872
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2716
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  1.65 Pa (0.0124 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-005 
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0037 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.8
      Log Koc:  2.184 

 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 = 1.535 (BCF = 34.25)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      60.19  hours   (2.508 days)
    Half-Life from Model Lake :      773.5  hours   (32.23 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.79  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0613          1.14         1000       
   Water     19.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.354           8.1e+003     0          
     Persistence Time: 969 hr

    Click to predict properties on the Chemicalize site


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