ChemSpider 2D Image | Benzoyl peroxide | C14H10O4

Benzoyl peroxide

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID6919

More details:



Featured data source



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

94-36-0 [RN]
BENZAC
BENZACLIN
benzoyl benzenecarboperoxoate
Benzoyl peroxide [USP] [Wiki]
Benzoyl peroxide (usp)
Benzoylperoxid [German]
benzoylperoxide
BPO
dibenzoyl peroxide
More...

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

00213_FLUKA [DBID]
179981_ALDRICH [DBID]
228877_ALDRICH [DBID]
513431_ALDRICH [DBID]
513466_ALDRICH [DBID]
513474_ALDRICH [DBID]
517909_ALDRICH [DBID]
632651_ALDRICH [DBID]
Abcat 40 [DBID]
AIDS123903 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 154.2±23.2 °C
Index of Refraction: 1.585
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.66
ACD/KOC (pH 5.5): 1922.56
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.66
ACD/KOC (pH 7.4): 1922.56
Polar Surface Area: 53 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 193.1±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) =  3.43
    Log Kow (Exper. database match) =  3.46
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-005  (Modified Grain method)
    MP  (exp database):  105 deg C
    Subcooled liquid VP: 0.000423 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):  28.97
       log Kow used: 3.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.1 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.52 mg/L
    Wat Sol (Exper. database match) =  9.10
       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 :   3.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.668E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (exp database)
  Log Kaw used:  -3.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0737
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.0564 Pa (0.000423 mm Hg)
  Log Koa (Koawin est  ): 7.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E-005 
       Octanol/air (Koa) model:  4.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  0.000391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5549 E-12 cm3/molecule-sec
      Half-Life =     3.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.433E+004  L/mol-sec
  Kb Half-Life at pH 8:      12.758  seconds
  Kb Half-Life at pH 7:       2.126  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.964 (BCF = 92.09)
       log Kow used: 3.46 (expkow database)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        259  hours   (10.79 days)
    Half-Life from Model Lake :       2956  hours   (123.2 days)

 Removal In Wastewater Treatment:
    Total removal:              12.32  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            72.2         1000       
   Water     17.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form