ChemSpider 2D Image | trans-1,4-Cyclohexanedimethanol | C8H16O2

trans-1,4-Cyclohexanedimethanol

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID18513232

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,4-Cyclohexanedimethanol, trans- [ACD/Index Name]
3236-48-4 [RN]
trans-1,4-Cyclohexandiyldimethanol [German] [ACD/IUPAC Name]
trans-1,4-Cyclohexanedimethanol
trans-1,4-Cyclohexanediyldimethanol [ACD/IUPAC Name]
trans-1,4-Cyclohexanediyldiméthanol [French] [ACD/IUPAC Name]
trans-Cyclohexane-1,4-diyldimethanol
[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methanol
[3236-48-4] [RN]
[4-(hydroxymethyl)cyclohexyl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47A69Y3G5M [DBID]
CCRIS 4693 [DBID]
UNII:47A69Y3G5M [DBID]
UNII-47A69Y3G5M [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: 286.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±6.0 kJ/mol
    Flash Point: 161.1±0.0 °C
    Index of Refraction: 1.471
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.86
    ACD/KOC (pH 5.5): 91.57
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.86
    ACD/KOC (pH 7.4): 91.57
    Polar Surface Area: 40 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 143.6±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    MP  (exp database):  41-61 deg C
    BP  (exp database):  285 deg C
    VP  (exp database):  3.08E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000443 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4312
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4331e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-007  atm-m3/mole
   Group Method:   7.39E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.249E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -4.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9963
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8080
   Biowin6 (MITI Non-Linear Model):   0.8718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7524
 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):  0.0591 Pa (0.000443 mm Hg)
  Log Koa (Koawin est  ): 6.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-005 
       Octanol/air (Koa) model:  5.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  4.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1941 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.445 (BCF = 2.789)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2226  hours   (92.76 days)
    Half-Life from Model Lake : 2.439E+004  hours   (1016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            12.1         1000       
   Water     36.9            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0873          3.24e+003    0          
     Persistence Time: 411 hr

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