ChemSpider 2D Image | O-Isobutyl S-methyl carbonodithioate | C6H12OS2

O-Isobutyl S-methyl carbonodithioate

  • Molecular FormulaC6H12OS2
  • Average mass164.289 Da
  • Monoisotopic mass164.032959 Da
  • ChemSpider ID100709

More details:

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

274-232-8 [EINECS]
69943-68-6 [RN]
Carbonodithioate de O-isobutyle et de S-méthyle [French] [ACD/IUPAC Name]
Carbonodithioic acid, S-methyl O-(2-methylpropyl) ester [ACD/Index Name]
O-Isobutyl S-methyl carbonodithioate [ACD/IUPAC Name]
O-Isobutyl-S-methylcarbonodithioat [German] [ACD/IUPAC Name]
S-Methyl O-(2-methylpropyl) carbonodithioate
(2-METHYLPROPOXY)(METHYLSULFANYL)METHANETHIONE
Methyl O-isobutylxanthate
S-methyl O-(2-methylpropyl) dithiocarbonate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 213.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.7±18.7 °C
Index of Refraction: 1.523
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.01
ACD/KOC (pH 5.5): 794.31
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.01
ACD/KOC (pH 7.4): 794.31
Polar Surface Area: 67 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 153.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1503
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2234
   Biowin6 (MITI Non-Linear Model):   0.1384
 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):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 5.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  3.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  2.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8932 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.972
      Log Koc:  0.473 

 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 = 0.778 (BCF = 5.992)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.69  hours   (2.32 days)
    Half-Life from Model Lake :        715  hours   (29.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            15.2         1000       
   Water     32.5            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 398 hr

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