ChemSpider 2D Image | Di-tert-butyl 2-methylbutanediperoxoate | C13H24O6

Di-tert-butyl 2-methylbutanediperoxoate

  • Molecular FormulaC13H24O6
  • Average mass276.326 Da
  • Monoisotopic mass276.157288 Da
  • ChemSpider ID92318

More details:






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

217-690-6 [EINECS]
2-Méthylbutanediperoxoate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 2-methylbutanediperoxoate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2-methylbutandiperoxoat [German] [ACD/IUPAC Name]
Butanediperoxoic acid, 2-methyl-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
Di-tert-butyl 2-methylbutanediperoxoate
1931-61-9 [RN]
di(tert-butyl) methyldiperoxysuccinate
di-(tert-Butyl) methyldiperoxysuccinate
Di-(tert-butyl)methyldiperoxysuccinate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 126.2±30.7 °C
Index of Refraction: 1.439
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.45
ACD/KOC (pH 5.5): 1880.80
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.45
ACD/KOC (pH 7.4): 1880.80
Polar Surface Area: 71 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 263.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00941  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.19
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.684E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -2.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2481
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1643  (months      )
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5292
 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):  1.28 Pa (0.00963 mm Hg)
  Log Koa (Koawin est  ): 5.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  2.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.44E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2668 E-12 cm3/molecule-sec
      Half-Life =     4.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.9
      Log Koc:  2.693 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.587E+002  L/mol-sec
  Kb Half-Life at pH 8:      32.207  minutes
  Kb Half-Life at pH 7:       5.368  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.569 (BCF = 37.07)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.42  hours   (1.642 days)
    Half-Life from Model Lake :      569.4  hours   (23.73 days)

 Removal In Wastewater Treatment:
    Total removal:               6.59  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.12  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             113          1000       
   Water     15.4            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.342           1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement