ChemSpider 2D Image | 2,4-Dimethyl-3-pentanethione | C7H14S

2,4-Dimethyl-3-pentanethione

  • Molecular FormulaC7H14S
  • Average mass130.251 Da
  • Monoisotopic mass130.081619 Da
  • ChemSpider ID557042

More details:

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

2,4-Dimethyl-3-pentanethione [ACD/IUPAC Name]
2,4-Diméthyl-3-pentanethione [French] [ACD/IUPAC Name]
2,4-Dimethyl-3-pentanthion [German] [ACD/IUPAC Name]
2,4-Dimethylpentane-3-thione
2.4-Dimethylpentane-3-thione
3-Pentanethione, 2,4-dimethyl- [ACD/Index Name]
13390-86-8 [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: 152.8±23.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 46.2±22.6 °C
Index of Refraction: 1.468
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.31
ACD/KOC (pH 5.5): 341.65
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.31
ACD/KOC (pH 7.4): 341.65
Polar Surface Area: 32 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1362
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1051.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.889E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  1.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6855
   Biowin2 (Non-Linear Model)     :   0.7612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.2048
 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):  571 Pa (4.28 mm Hg)
  Log Koa (Koawin est  ): 1.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-009 
       Octanol/air (Koa) model:  3.21E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-007 
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  2.57E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4415 E-12 cm3/molecule-sec
      Half-Life =     1.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.87
      Log Koc:  1.413 

 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 = 0.949 (BCF = 8.883)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.258 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.167  hours
    Half-Life from Model Lake :      108.4  hours   (4.518 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.01  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               98.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.5            47.2         1000       
   Water     64              360          1000       
   Soil      1.24            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 96.1 hr

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