ChemSpider 2D Image | MFCD00152449 | C8H16O2

MFCD00152449

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID219485

More details:

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

1,1-Cyclohexandiyldimethanol [German] [ACD/IUPAC Name]
1,1-Cyclohexanedimethanol [ACD/Index Name]
1,1-Cyclohexanediyldimethanol [ACD/IUPAC Name]
1,1-Cyclohexanediyldiméthanol [French] [ACD/IUPAC Name]
cyclohexane-1,1-diyldimethanol
MFCD00152449
[1-(hydroxymethyl)cyclohexyl]methanol
2658-60-8 [RN]
32065-63-7 [RN]
Cyclohexane, 1,1-di-hydroxymethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC70173 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 265.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 126.3±13.0 °C
Index of Refraction: 1.476
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 96.82
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.18
ACD/KOC (pH 7.4): 96.82
Polar Surface Area: 40 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 142.0±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000363  (Modified Grain method)
    Subcooled liquid VP: 0.00063 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):  4018
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.019e+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:   6.14E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -4.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8124
   Biowin2 (Non-Linear Model)     :   0.8135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8705
   Biowin6 (MITI Non-Linear Model):   0.9433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2193
 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):  0.084 Pa (0.00063 mm Hg)
  Log Koa (Koawin est  ): 6.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-005 
       Octanol/air (Koa) model:  6.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  5.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3870 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00207 (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 = 0.473 (BCF = 2.972)
       log Kow used: 1.52 (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:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.38            16.7         1000       
   Water     36.1            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 422 hr

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