ChemSpider 2D Image | Di-.alpha.-cumyl peroxide | C18H22O2

Di-α-cumyl peroxide

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID6389

More details:

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

1,1'-(Dioxydi-2,2-propandiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(Dioxydi-2,2-propanediyl)dibenzene [ACD/IUPAC Name]
1,1'-(Dioxydi-2,2-propanediyl)dibenzène [French] [ACD/IUPAC Name]
1,1'-(Dioxydipropane-2,2-diyl)dibenzene
1X1&R&OOX1&1&R [WLN]
201-279-3 [EINECS]
80-43-3 [RN]
Bis(1-methyl-1-phenylethyl) peroxide
Bis(2-phenylpropan-2-yl) peroxide [ACD/IUPAC Name]
Bis(α,α-dimethylbenzyl) peroxide
More...

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

2056090 [Beilstein] [DBID]
M51X2J0U9D [DBID]
329541_ALDRICH [DBID]
36590_FLUKA [DBID]
531715_ALDRICH [DBID]
BRN 2056090 [DBID]
CCRIS 4616 [DBID]
Dicup 40 [DBID]
HSDB 320 [DBID]
NCGC00091811-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 351.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 99.6±31.7 °C
Index of Refraction: 1.531
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8009.27
ACD/KOC (pH 5.5): 21666.19
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8009.27
ACD/KOC (pH 7.4): 21666.19
Polar Surface Area: 18 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 263.4±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) =  5.88
    Log Kow (Exper. database match) =  5.50
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-006  (Modified Grain method)
    MP  (exp database):  40.6 deg C
    BP  (exp database):  396 deg C
    Subcooled liquid VP: 1.04E-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):  0.3653
       log Kow used: 5.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.46 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063511 mg/L
    Wat Sol (Exper. database match) =  0.46
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.314E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (exp database)
  Log Kaw used:  -2.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5071
   Biowin2 (Non-Linear Model)     :   0.3365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.1606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6686
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 8.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  4.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.00342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2606 E-12 cm3/molecule-sec
      Half-Life =     1.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.274E+005
      Log Koc:  5.631 

 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 = 3.535 (BCF = 3428)
       log Kow used: 5.50 (expkow database)

 Volatilization from Water:
    Henry LC:  4.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.46  hours
    Half-Life from Model Lake :      393.8  hours   (16.41 days)

 Removal In Wastewater Treatment:
    Total removal:              88.32  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.43  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.38            27.7         1000       
   Water     5.06            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  43.4            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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