ChemSpider 2D Image | 2,2,4,4-Tetramethyl-3-pentanethione | C9H18S

2,2,4,4-Tetramethyl-3-pentanethione

  • Molecular FormulaC9H18S
  • Average mass158.304 Da
  • Monoisotopic mass158.112915 Da
  • ChemSpider ID553861

More details:

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

2,2,4,4-Tetramethyl-3-pentanethione [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-pentanethione [French] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-pentanthion [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethylpentane-3-thione
3-Pentanethione, 2,2,4,4-tetramethyl- [ACD/Index Name]
2,2,4,4-Tetramethypentane-3-thione
54396-69-9 [RN]
di-t-butyl thioketone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 66.9±22.6 °C
Index of Refraction: 1.471
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 178.24
ACD/KOC (pH 5.5): 1421.94
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 178.24
ACD/KOC (pH 7.4): 1421.94
Polar Surface Area: 32 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 182.2±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  173.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  1.270  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3043
   Biowin2 (Non-Linear Model)     :   0.0638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3789
   Biowin6 (MITI Non-Linear Model):   0.2442
 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):  165 Pa (1.24 mm Hg)
  Log Koa (Koawin est  ): 1.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  1.48E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.01
      Log Koc:  1.732 

 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 = 1.647 (BCF = 44.36)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.455 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.285  hours
    Half-Life from Model Lake :      119.5  hours   (4.98 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.44  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.80  percent
    Total to Air:               96.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45              256          1000       
   Water     51.9            900          1000       
   Soil      1.8             1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 150 hr

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