ChemSpider 2D Image | 1-((Methylthio)methyl)cyclohexanol | C8H16OS

1-((Methylthio)methyl)cyclohexanol

  • Molecular FormulaC8H16OS
  • Average mass160.277 Da
  • Monoisotopic mass160.092178 Da
  • ChemSpider ID291771

More details:

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

1-((Methylthio)methyl)cyclohexanol
1-[(Methylsulfanyl)methyl]cyclohexanol [ACD/IUPAC Name]
1-[(Methylsulfanyl)methyl]cyclohexanol [German] [ACD/IUPAC Name]
1-[(Méthylsulfanyl)méthyl]cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 1-[(methylthio)methyl]- [ACD/Index Name]
1-[(methylsulfanyl)methyl]cyclohexan-1-ol
113327-55-2 [RN]

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

AIDS128974 [DBID]
AIDS-128974 [DBID]
NSC311941 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 122.4±18.5 °C
Index of Refraction: 1.518
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 26.04
ACD/KOC (pH 5.5): 358.83
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 26.04
ACD/KOC (pH 7.4): 358.83
Polar Surface Area: 46 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 153.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00588  (Modified Grain method)
    Subcooled liquid VP: 0.00643 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  943.1
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7349.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-008  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -5.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4873
   Biowin2 (Non-Linear Model)     :   0.2708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4514
   Biowin6 (MITI Non-Linear Model):   0.4823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1518
 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):  0.857 Pa (0.00643 mm Hg)
  Log Koa (Koawin est  ): 7.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  1.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5547 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.58
      Log Koc:  1.639 

 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 = 0.977 (BCF = 9.475)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.691E+004  hours   (1955 days)
    Half-Life from Model Lake : 5.119E+005  hours   (2.133E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0972          5.89         1000       
   Water     22.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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