ChemSpider 2D Image | 1,4-Cyclohexanediol | C6H12O2

1,4-Cyclohexanediol

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID19833308

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,4-Cyclohexanediol [ACD/Index Name] [ACD/IUPAC Name]
213-240-8 [EINECS]
931-71-5 [RN]
cis-1,4-Cyclohexandiol [German] [ACD/IUPAC Name]
cis-1,4-cyclohexanediol [ACD/IUPAC Name]
cis-1,4-Cyclohexanediol [French] [ACD/IUPAC Name]
cis-Cyclohexane-1,4-diol
(1s,4s)-cyclohexane-1,4-diol
[931-71-5] [RN]
86483-48-9 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 252.4±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±6.0 kJ/mol
    Flash Point: 65.6±0.0 °C
    Index of Refraction: 1.527
    Molar Refractivity: 30.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.17
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.17
    Polar Surface Area: 40 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 100.4±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00062  (Modified Grain method)
    MP  (exp database):  143 deg C
    Subcooled liquid VP: 0.00969 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):  3.835e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0097
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2624  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9390  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7926
   Biowin6 (MITI Non-Linear Model):   0.8662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7005
 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):  1.29 Pa (0.00969 mm Hg)
  Log Koa (Koawin est  ): 5.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  8.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4774 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3526  hours   (146.9 days)
    Half-Life from Model Lake : 3.856E+004  hours   (1607 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            9.7          1000       
   Water     40.4            208          1000       
   Soil      58.1            416          1000       
   Sediment  0.072           1.87e+003    0          
     Persistence Time: 259 hr

    Click to predict properties on the Chemicalize site


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