ChemSpider 2D Image | di-tert-butyl diperoxyphthalate | C16H22O6

di-tert-butyl diperoxyphthalate

  • Molecular FormulaC16H22O6
  • Average mass310.342 Da
  • Monoisotopic mass310.141632 Da
  • ChemSpider ID208752

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

1,2-Benzènedicarboperoxoate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Benzenedicarboperoxoic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
2155-71-7 [RN]
218-454-5 [EINECS]
Bis(2-methyl-2-propanyl) 1,2-benzenedicarboperoxoate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-1,2-benzoldicarboperoxoat [German] [ACD/IUPAC Name]
Di-tert-butyl benzene-1,2-dicarboperoxoate
di-tert-butyl diperoxyphthalate
1,2-Benzenedicarboperoxoic acid, 1,2-bis(1,1-dimethylethyl) ester
1,2-Benzenedicarboperoxoic acid, bis (1, 1-dimethylethyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC43583 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 194.3±24.0 °C
Index of Refraction: 1.497
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.08
ACD/KOC (pH 5.5): 3582.34
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.08
ACD/KOC (pH 7.4): 3582.34
Polar Surface Area: 71 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 277.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  6.219
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -3.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2319
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0891  (months      )
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0406
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6915
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 7.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  4.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.000378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7529 E-12 cm3/molecule-sec
      Half-Life =     6.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3450
      Log Koc:  3.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.472E+002  L/mol-sec
  Kb Half-Life at pH 8:      25.829  minutes
  Kb Half-Life at pH 7:       4.305  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.217 (BCF = 164.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      133.2  hours   (5.55 days)
    Half-Life from Model Lake :       1601  hours   (66.7 days)

 Removal In Wastewater Treatment:
    Total removal:              21.78  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.18  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            146          1000       
   Water     13.3            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  2.37            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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