ChemSpider 2D Image | Cyclohexyl hydroperoxide | C6H12O2

Cyclohexyl hydroperoxide

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID63032

More details:

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

212-159-5 [EINECS]
766-07-4 [RN]
Cyclohexyl hydroperoxide [ACD/IUPAC Name]
Cyclohexylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, cyclohexyl [ACD/Index Name]
Hydroperoxyde de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl-hydroperoxide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 200.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.8±6.0 kJ/mol
Flash Point: 74.8±18.2 °C
Index of Refraction: 1.459
Molar Refractivity: 31.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.36
ACD/KOC (pH 5.5): 332.03
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.36
ACD/KOC (pH 7.4): 332.03
Polar Surface Area: 29 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 34.9±5.0 dyne/cm
Molar Volume: 113.6±5.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20 deg C
    BP  (exp database):  57 @ 1.2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2748
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1353.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.174E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4776
   Biowin6 (MITI Non-Linear Model):   0.5561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 5.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  3.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  2.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0003 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 0.721 (BCF = 5.264)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.99  hours   (2.166 days)
    Half-Life from Model Lake :      657.5  hours   (27.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            18.3         1000       
   Water     33.4            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 395 hr

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