ChemSpider 2D Image | tert-Butyl cyclohexyl sulfide | C10H20S

tert-Butyl cyclohexyl sulfide

  • Molecular FormulaC10H20S
  • Average mass172.331 Da
  • Monoisotopic mass172.128571 Da
  • ChemSpider ID475288

More details:

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

(tert-Butylsulfanyl)cyclohexane
[(2-Methyl-2-propanyl)sulfanyl]cyclohexan [German] [ACD/IUPAC Name]
[(2-Methyl-2-propanyl)sulfanyl]cyclohexane [ACD/IUPAC Name]
[(2-Méthyl-2-propanyl)sulfanyl]cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, [(1,1-dimethylethyl)thio]- [ACD/Index Name]
Sulfide, tert-butyl cyclohexyl
tert-Butyl cyclohexyl sulfide
7133-23-5 [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: 232.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 83.9±15.4 °C
Index of Refraction: 1.483
Molar Refractivity: 54.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.82
ACD/KOC (pH 5.5): 3561.47
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.82
ACD/KOC (pH 7.4): 3561.47
Polar Surface Area: 25 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 30.6±5.0 dyne/cm
Molar Volume: 190.3±5.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.199  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.786
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.795E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -0.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4816
   Biowin2 (Non-Linear Model)     :   0.2384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3794
   Biowin6 (MITI Non-Linear Model):   0.2811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4111
     BioHC Half-Life (days)     :  25.7690

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  24.5 Pa (0.184 mm Hg)
  Log Koa (Koawin est  ): 5.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  6.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-006 
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  5.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1603 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2107
      Log Koc:  3.324 

 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 = 2.804 (BCF = 637.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00334 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.57  hours
    Half-Life from Model Lake :      127.2  hours   (5.3 days)

 Removal In Wastewater Treatment:
    Total removal:              76.36  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    48.13  percent
    Total to Air:               27.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.602           7.98         1000       
   Water     8.61            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  7.23            8.1e+003     0          
     Persistence Time: 939 hr

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