ChemSpider 2D Image | Cumene hydroperoxide | C9H12O2

Cumene hydroperoxide

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID6377

More details:

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

Cumene hydroperoxide [Wiki]
1-Methyl-1-phenylethyl hydroperoxide
2-Phenyl-2-propanyl hydroperoxide [ACD/IUPAC Name]
2-Phenyl-2-propanylhydroperoxid [German] [ACD/IUPAC Name]
2-Phenyl-2-propyl hydroperoxide
2-Phenylpropan-2-yl hydroperoxide
a,a-Dimethylbenzyl Hydroperoxide

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

CHP 158 [DBID]
BRN 1908117 [DBID]
NCGC00091748-01 [DBID]
nchembio820-comp4 [DBID]
RCRA waste no. U096 [DBID]
RCRA waste number U096 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 56.1±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.91
ACD/KOC (pH 5.5): 596.13
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.91
ACD/KOC (pH 7.4): 596.12
Polar Surface Area: 29 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 143.5±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0695  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9 deg C
    BP  (exp database):  100.5 @ 8 mm Hg deg C
    VP  (exp database):  3.27E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1071
       log Kow used: 2.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.39e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.277 mg/L
    Wat Sol (Exper. database match) =  13900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.16E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -5.054  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6192
   Biowin2 (Non-Linear Model)     :   0.7157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3689
   Biowin6 (MITI Non-Linear Model):   0.3038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0837
 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):  0.436 Pa (0.00327 mm Hg)
  Log Koa (Koawin est  ): 7.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-006 
       Octanol/air (Koa) model:  4.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6303 E-12 cm3/molecule-sec
      Half-Life =     1.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2346
      Log Koc:  3.370 

 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 = 0.960 (BCF = 9.11)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       3345  hours   (139.4 days)
    Half-Life from Model Lake :  3.66E+004  hours   (1525 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.751           29.7         1000       
   Water     25.2            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.02e+003 hr


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