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ChemSpider 2D Image | 2-Methyl-1,3-bis({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)-2-[({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)methyl]propane | C20H36O12

2-Methyl-1,3-bis({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)-2-[({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)methyl]propane

  • Molecular FormulaC20H36O12
  • Average mass468.493 Da
  • Monoisotopic mass468.220673 Da
  • ChemSpider ID9147912

More details:

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

2-Methyl-1,3-bis({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)-2-[({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)methyl]propan [German] [ACD/IUPAC Name]
2-Methyl-1,3-bis({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)-2-[({[(2-methyl-2-propanyl)peroxy]carbonyl}oxy)methyl]propane [ACD/IUPAC Name]
2-Méthyl-1,3-bis({[(2-méthyl-2-propanyl)peroxy]carbonyl}oxy)-2-[({[(2-méthyl-2-propanyl)peroxy]carbonyl}oxy)méthyl]propane [French] [ACD/IUPAC Name]
Propane, 1,3-bis[[[(1,1-dimethylethyl)dioxy]carbonyl]oxy]-2-[[[[(1,1-dimethylethyl)dioxy]carbonyl]oxy]methyl]-2-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 192.6±31.5 °C
Index of Refraction: 1.454
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24257.38
ACD/KOC (pH 5.5): 47891.32
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24257.38
ACD/KOC (pH 7.4): 47891.32
Polar Surface Area: 134 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 407.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.86E-008 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):  0.3762
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -2.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2112
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5580  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2588
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2186
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 7.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  2.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.000203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1871 E-12 cm3/molecule-sec
      Half-Life =     1.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.736E+005
      Log Koc:  5.828 

 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 = 2.438 (BCF = 274.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.83  hours   (1.951 days)
    Half-Life from Model Lake :      692.4  hours   (28.85 days)

 Removal In Wastewater Treatment:
    Total removal:              34.66  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.31  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           35.7         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.06            3.89e+004    0          
     Persistence Time: 6.56e+003 hr

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