ChemSpider 2D Image | 1,1'-BICYCLOHEXYL -4-ONE | C12H20O

1,1'-BICYCLOHEXYL -4-ONE

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID38041

More details:

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

(1,1'-Bicyclohexyl)-4-one
[1,1'-Bicyclohexyl]-4-one [ACD/Index Name]
1,1'-Bi(cyclohexyl)-4-on [German] [ACD/IUPAC Name]
1,1'-Bi(cyclohexyl)-4-one [ACD/IUPAC Name]
1,1'-Bi(cyclohexyl)-4-one [French] [ACD/IUPAC Name]
1,1'-BICYCLOHEXYL -4-ONE
202-178-7 [EINECS]
4-Cyclohexylcyclohexanone
92-68-2 [RN]
[1,1'-Bi(cyclohexan)]-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6SLH0OPI94 [DBID]
MFCD00019468 [DBID]
AI3-04093 [DBID]
AI3-26971 [DBID]
C 66 [DBID]
NSC 22250 [DBID]
NSC22250 [DBID]
NSC33962 [DBID]
UNII:6SLH0OPI94 [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: 282.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 111.2±10.7 °C
    Index of Refraction: 1.496
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.33
    ACD/KOC (pH 5.5): 1111.38
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.33
    ACD/KOC (pH 7.4): 1111.38
    Polar Surface Area: 17 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 183.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0104  (Modified Grain method)
    Subcooled liquid VP: 0.0143 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):  30.41
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   1.69E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.113E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4959
   Biowin6 (MITI Non-Linear Model):   0.5060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5570
 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):  1.91 Pa (0.0143 mm Hg)
  Log Koa (Koawin est  ): 6.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  3.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-005 
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9694 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 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 = 2.236 (BCF = 172.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.89  hours   (1.995 days)
    Half-Life from Model Lake :        635  hours   (26.46 days)

 Removal In Wastewater Treatment:
    Total removal:              22.84  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.86  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.964           10.3         1000       
   Water     23.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 467 hr

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