ChemSpider 2D Image | tert-Butyl peroxybenzoate | C11H14O3

tert-Butyl peroxybenzoate

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID11472

More details:






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

210-382-2 [EINECS]
2-Methyl-2-propanyl benzenecarboperoxoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-benzolcarboperoxoat [German] [ACD/IUPAC Name]
54E39145KT
614-45-9 [RN]
Benzènecarboperoxoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzenecarboperoxoic acid, 1,1-dimethylethyl ester [ACD/Index Name]
Benzoyl tert-butyl peroxide
terc.Butylester kyseliny peroxybenzoove [Czech]
tert-Butyl benzenecarboperoxoate
More...

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

159042_ALDRICH [DBID]
77200_FLUKA [DBID]
AI3-06625 [DBID]
BRN 1342734 [DBID]
CCRIS 6217 [DBID]
HSDB 2891 [DBID]
NCGC00091791-01 [DBID]
NSC 674 [DBID]
NSC674 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless or slightly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with a wide range of organic materials - oxidizer.May react violently with organic compounds. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 2500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      2-7-22-36/38 Alfa Aesar A17373
      3/7-14-26-36/37 Alfa Aesar A17373
      5.2 Alfa Aesar A17373
      Danger Alfa Aesar A17373
      DANGER: OXIDIZER, irritates skin and eyes Alfa Aesar A17373
      H200-H242-H302-H315-H319 Alfa Aesar A17373
      P210-P305+P351+P338-P373-P401a-P410-P501a Alfa Aesar A17373
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.1±0.1 g/cm3
Boiling Point: 282.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 109.7±12.8 °C
Index of Refraction: 1.497
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.74
ACD/KOC (pH 5.5): 1384.63
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.74
ACD/KOC (pH 7.4): 1384.63
Polar Surface Area: 36 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0234  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8 deg C
    BP  (exp database):  75-76 @ 0.2 mm Hg deg C
    VP  (exp database):  3.30E-01 mm Hg at 50 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  159.2
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -2.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.5809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2442
   Biowin6 (MITI Non-Linear Model):   0.1167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 4.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  2.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  1.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2793 E-12 cm3/molecule-sec
      Half-Life =     4.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  747.8
      Log Koc:  2.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.236E+002  L/mol-sec
  Kb Half-Life at pH 8:      51.659  minutes
  Kb Half-Life at pH 7:       8.610  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.526 (BCF = 33.54)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000206 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.383  hours
    Half-Life from Model Lake :      175.6  hours   (7.316 days)

 Removal In Wastewater Treatment:
    Total removal:              13.33  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.49  percent
    Total to Air:                8.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.19            113          1000       
   Water     15.7            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 792 hr




                    

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