ChemSpider 2D Image | trans-3-Methylcyclohexanol | C7H14O

trans-3-Methylcyclohexanol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID557827
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,3S)-3-Methylcyclohexanol [ACD/IUPAC Name]
(1S,3S)-3-Methylcyclohexanol [German] [ACD/IUPAC Name]
(1S,3S)-3-Méthylcyclohexanol [French] [ACD/IUPAC Name]
7443-55-2 [RN]
Cyclohexanol, 3-methyl-, (1S,3S)- [ACD/Index Name]
Cyclohexanol, 3-methyl-, trans-
trans-3-Methylcyclohexanol
(1S,3S)-3-methylcyclohexan-1-ol
(1S,3S)-3-methyl-cyclohexanol
50538-78-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01712309 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 170.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±6.0 kJ/mol
    Flash Point: 62.8±0.0 °C
    Index of Refraction: 1.463
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.25
    ACD/KOC (pH 5.5): 256.06
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.25
    ACD/KOC (pH 7.4): 256.06
    Polar Surface Area: 20 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 28.9±3.0 dyne/cm
    Molar Volume: 123.4±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) =  2.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  176.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -25.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.515  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -0.5 deg C
        BP  (exp database):  167 deg C
        VP  (exp database):  5.74E-01 mm Hg at 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  5990
           log Kow used: 2.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16085 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.50E-006  atm-m3/mole
       Group Method:   6.29E-006  atm-m3/mole
       Exper Database: 3.67E-06  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.292E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.05  (KowWin est)
      Log Kaw used:  -3.824  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  5.874
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8519
       Biowin2 (Non-Linear Model)     :   0.9245
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1068  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8124  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6378
       Biowin6 (MITI Non-Linear Model):   0.7191
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4881
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  76.5 Pa (0.574 mm Hg)
      Log Koa (Koawin est  ): 5.874
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.92E-008 
           Octanol/air (Koa) model:  1.84E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.42E-006 
           Mackay model           :  3.14E-006 
           Octanol/air (Koa) model:  1.47E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.1671 E-12 cm3/molecule-sec
          Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.696 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  13.13
          Log Koc:  1.118 
    
     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 = 0.882 (BCF = 7.626)
           log Kow used: 2.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.67E-006 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      171.6  hours   (7.149 days)
        Half-Life from Model Lake :       1961  hours   (81.72 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.50  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.19  percent
        Total to Air:                0.21  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.32            13.4         1000       
       Water     31              360          1000       
       Soil      67.5            720          1000       
       Sediment  0.116           3.24e+003    0          
         Persistence Time: 421 hr
    
    
    
    
                        

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