ChemSpider 2D Image | 3,5,5-trimethyl-4-thiahexane | C8H18S

3,5,5-trimethyl-4-thiahexane

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID458094

More details:






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

2-[(2-Methyl-2-propanyl)sulfanyl]butan [German] [ACD/IUPAC Name]
2-[(2-Methyl-2-propanyl)sulfanyl]butane [ACD/IUPAC Name]
2-[(2-Méthyl-2-propanyl)sulfanyl]butane [French] [ACD/IUPAC Name]
3,5,5-trimethyl-4-thiahexane
Butane, 2-[(1,1-dimethylethyl)thio]- [ACD/Index Name]
16900-03-1 [RN]
sec-Butyl t-butyl sulfide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 159.8±8.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 33.3±10.8 °C
Index of Refraction: 1.450
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.18
ACD/KOC (pH 5.5): 1632.57
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.18
ACD/KOC (pH 7.4): 1632.57
Polar Surface Area: 25 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 175.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.57
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -0.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.3118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.2949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1037
     BioHC Half-Life (days)     :  12.6957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  523 Pa (3.92 mm Hg)
  Log Koa (Koawin est  ): 4.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-009 
       Octanol/air (Koa) model:  6.68E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-007 
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  5.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2976 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.4
      Log Koc:  2.726 

 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 = 2.134 (BCF = 136.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.0043 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.399  hours
    Half-Life from Model Lake :      116.7  hours   (4.862 days)

 Removal In Wastewater Treatment:
    Total removal:              67.23  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    12.83  percent
    Total to Air:               54.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            11.5         1000       
   Water     15.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 538 hr




                    

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