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ChemSpider 2D Image | Methyl 2-methylbutane(thioperoxo)oate | C6H12O2S

Methyl 2-methylbutane(thioperoxo)oate

  • Molecular FormulaC6H12O2S
  • Average mass148.223 Da
  • Monoisotopic mass148.055801 Da
  • ChemSpider ID19969473

More details:

Date of deprecation: 18:01, Jul 18, 2013
Reason for deprecation: Deprecate record: Appears to be a bad name-to-structure conversion

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Méthylbutane(thioperoxo)oate de méthyle [French] [ACD/IUPAC Name]
94133-52-5 [RN]
Butane(thioperoxoic) acid, 2-methyl-, OS-methyl ester
Butane(thioperoxoic) acid, 2-methyl-, S-methyl ester [ACD/Index Name]
Methyl 2-methylbutane(thioperoxo)oate [ACD/IUPAC Name]
Methyl-2-methylbutan(thioperoxo)oat [German] [ACD/IUPAC Name]
METHYLSULFANYL 2-METHYLBUTANOATE

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

Density: 1.0±0.0 g/cm3
Boiling Point: 180.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 41.7±0.0 kJ/mol
Flash Point: 67.5±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 39.6±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.71
ACD/KOC (pH 5.5): 304.57
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.71
ACD/KOC (pH 7.4): 304.57
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.0 10-24cm3
Surface Tension: 31.2±0.0 dyne/cm
Molar Volume: 145.4±0.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2365
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9258.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.813E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -2.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2712
   Biowin6 (MITI Non-Linear Model):   0.2034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4575
 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):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 3.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  1.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  1.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2839 E-12 cm3/molecule-sec
      Half-Life =     3.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.42
      Log Koc:  1.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.236E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.661  hours  
  Kb Half-Life at pH 7:       1.109  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.665 (BCF = 4.625)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000241 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        4.2  hours
    Half-Life from Model Lake :      147.9  hours   (6.163 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:               10.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.1            78.2         1000       
   Water     34.9            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0991          3.24e+003    0          
     Persistence Time: 262 hr

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