ChemSpider 2D Image | 1'-Hydroxy-1,1'-bi(cyclohexyl)-2-one | C12H20O2

1'-Hydroxy-1,1'-bi(cyclohexyl)-2-one

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID492624

More details:






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

[1,1'-Bicyclohexyl]-2-one, 1'-hydroxy- [ACD/Index Name]
1'-Hydroxy-1,1'-bi(cyclohexyl)-2-on [German] [ACD/IUPAC Name]
1'-Hydroxy-1,1'-bi(cyclohexyl)-2-one [ACD/IUPAC Name]
1'-Hydroxy-1,1'-bi(cyclohexyl)-2-one [French] [ACD/IUPAC Name]
[28746-99-8]
1'-Hydroxy-(1,1'-bicyclohexyl)-2-one
1'-Hydroxy-[1,1'-bi(cyclohexan)]-2-one
1-hydroxybi(cyclohexan)-2-one
2-(1-hydroxycyclohexyl)cyclohexan-1-one
2-(1-Hydroxycyclohexyl)cyclohexanone
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 323.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.5±6.0 kJ/mol
Flash Point: 137.3±18.5 °C
Index of Refraction: 1.529
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.28
ACD/KOC (pH 5.5): 233.45
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.28
ACD/KOC (pH 7.4): 233.45
Polar Surface Area: 37 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 178.5±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 7.42E-005 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):  1572
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-009  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.1240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5035
   Biowin6 (MITI Non-Linear Model):   0.5226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9307
 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):  0.00989 Pa (7.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000303 
       Octanol/air (Koa) model:  0.000272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.0213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1463 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.99
      Log Koc:  1.431 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.678E+006  hours   (1.533E+005 days)
    Half-Life from Model Lake : 4.013E+007  hours   (1.672E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00195         8.24         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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