ChemSpider 2D Image | 3-Methyl-2-butanethione | C5H10S

3-Methyl-2-butanethione

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID9461432

More details:






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

2-Butanethione, 3-methyl- [ACD/Index Name]
3-Methyl-2-butanethione [ACD/IUPAC Name]
3-Méthyl-2-butanethione [French] [ACD/IUPAC Name]
3-Methyl-2-butanthion [German] [ACD/IUPAC Name]
17197-53-4 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 109.1±23.0 °C at 760 mmHg
Vapour Pressure: 29.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 19.8±22.6 °C
Index of Refraction: 1.470
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 107.86
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.86
ACD/KOC (pH 7.4): 107.86
Polar Surface Area: 32 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 116.4±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.021e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5838.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  0.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.3855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  2.47E+003 Pa (18.5 mm Hg)
  Log Koa (Koawin est  ): 0.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-009 
       Octanol/air (Koa) model:  6.93E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-008 
       Mackay model           :  9.73E-008 
       Octanol/air (Koa) model:  5.55E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8880 E-12 cm3/molecule-sec
      Half-Life =     3.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.483
      Log Koc:  0.929 

 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 = 0.249 (BCF = 1.774)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.036  hours
    Half-Life from Model Lake :      96.07  hours   (4.003 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.27  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.31  percent
    Total to Air:               97.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42.4            88.9         1000       
   Water     56.6            360          1000       
   Soil      0.855           720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 109 hr




                    

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