ChemSpider 2D Image | 2-Cyclohexylphenol | C12H16O

2-Cyclohexylphenol

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID8090

More details:






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

119-42-6 [RN]
204-322-4 [EINECS]
247-813-9 [EINECS]
2-Cyclohexylphenol [ACD/IUPAC Name]
2-Cyclohexylphenol [German] [ACD/IUPAC Name]
2-Cyclohexylphénol [French] [ACD/IUPAC Name]
L6TJ AR BQ [WLN]
Phenol, 2-cyclohexyl- [ACD/Index Name]
[119-42-6] [RN]
2-(Cyclohexyl)phenol
More...

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

KIR1PB30LI [DBID]
AI3-09047 [DBID]
NSC 6093 [DBID]
NSC6093 [DBID]
UNII:KIR1PB30LI [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: 238.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 113.8±8.2 °C
Index of Refraction: 1.552
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.65
ACD/KOC (pH 5.5): 2753.19
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.22
ACD/KOC (pH 7.4): 2750.55
Polar Surface Area: 20 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 169.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000502  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  43.79
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  352.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   4.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.8799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.4629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1463
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 8.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.000115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.00908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2454 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 2.634 (BCF = 430.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1594  hours   (66.42 days)
    Half-Life from Model Lake :  1.75E+004  hours   (729.3 days)

 Removal In Wastewater Treatment:
    Total removal:              46.90  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  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       0.44            5.11         1000       
   Water     22.4            360          1000       
   Soil      71.3            720          1000       
   Sediment  5.89            3.24e+003    0          
     Persistence Time: 501 hr




                    

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