ChemSpider 2D Image | Sulfide, cyclohexyl isopentyl | C11H22S

Sulfide, cyclohexyl isopentyl

  • Molecular FormulaC11H22S
  • Average mass186.357 Da
  • Monoisotopic mass186.144226 Da
  • ChemSpider ID484654

More details:

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

(Isopentylsulfanyl)cyclohexane
[(3-Methylbutyl)sulfanyl]cyclohexan [German] [ACD/IUPAC Name]
[(3-Methylbutyl)sulfanyl]cyclohexane [ACD/IUPAC Name]
[(3-Méthylbutyl)sulfanyl]cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, [(3-methylbutyl)thio]- [ACD/Index Name]
Sulfide, cyclohexyl isopentyl

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

Density: 0.9±0.1 g/cm3
Boiling Point: 257.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 98.7±15.4 °C
Index of Refraction: 1.481
Molar Refractivity: 58.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1899.14
ACD/KOC (pH 5.5): 7733.71
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1899.14
ACD/KOC (pH 7.4): 7733.71
Polar Surface Area: 25 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 31.3±5.0 dyne/cm
Molar Volume: 206.9±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0515  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.353
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.367E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -0.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6588
   Biowin2 (Non-Linear Model)     :   0.5896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7873  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3178
   Biowin6 (MITI Non-Linear Model):   0.2683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0025
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2572
     BioHC Half-Life (days)     :  18.0821

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.56 Pa (0.0492 mm Hg)
  Log Koa (Koawin est  ): 5.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-007 
       Octanol/air (Koa) model:  1.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-005 
       Mackay model           :  3.66E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7530 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 3.211 (BCF = 1627)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00444 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.573  hours
    Half-Life from Model Lake :      131.6  hours   (5.484 days)

 Removal In Wastewater Treatment:
    Total removal:              86.69  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    69.42  percent
    Total to Air:               16.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.739           5.74         1000       
   Water     12.5            360          1000       
   Soil      69.7            720          1000       
   Sediment  17              3.24e+003    0          
     Persistence Time: 489 hr

Click to predict properties on the Chemicalize site


Advertisement