ChemSpider 2D Image | di-tert-butyl peroxyoxalate | C10H18O6

di-tert-butyl peroxyoxalate

  • Molecular FormulaC10H18O6
  • Average mass234.246 Da
  • Monoisotopic mass234.110336 Da
  • ChemSpider ID167771

More details:

Featured data source
The Merck Index Online

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

1876-22-8 [RN]
Bis(2-methyl-2-propanyl) ethanediperoxoate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-ethandiperoxoat [German] [ACD/IUPAC Name]
di-tert-butyl peroxyoxalate
Éthanediperoxoate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Ethanediperoxoic acid, bis(1,1-dimethylethyl) ester [ACD/Index Name]
DBPO
ditert-butyl ethanediperoate
ditert-butyl ethanediperoxoate
Dtbpox
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PF29S2JO3J [DBID]
UNII:PF29S2JO3J [DBID]
UNII-PF29S2JO3J [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: 237.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 93.7±22.7 °C
Index of Refraction: 1.432
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.52
ACD/KOC (pH 5.5): 1137.65
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.52
ACD/KOC (pH 7.4): 1137.65
Polar Surface Area: 71 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 213.4±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0884  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1378
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -2.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2682
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1529
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  11.1 Pa (0.0831 mm Hg)
  Log Koa (Koawin est  ): 4.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  2.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  1.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.47
      Log Koc:  1.952 

 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 = 0.491 (BCF = 3.099)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.9  hours
    Half-Life from Model Lake :      258.1  hours   (10.76 days)

 Removal In Wastewater Treatment:
    Total removal:               6.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                4.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.76            256          1000       
   Water     38.8            900          1000       
   Soil      51.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 471 hr

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