ChemSpider 2D Image | 2-Methyl-2-butanyl 2,2-dimethylpropaneperoxoate | C10H20O3

2-Methyl-2-butanyl 2,2-dimethylpropaneperoxoate

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID108671

More details:






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

2,2-Diméthylpropaneperoxoate de 2-méthyl-2-butanyle [French] [ACD/IUPAC Name]
249-530-6 [EINECS]
2-Methyl-2-butanyl 2,2-dimethylpropaneperoxoate [ACD/IUPAC Name]
2-Methyl-2-butanyl-2,2-dimethylpropanperoxoat [German] [ACD/IUPAC Name]
2-Methylbutan-2-yl 2,2-dimethylpropaneperoxoate
Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylpropyl ester [ACD/Index Name]
2,2-dimethylpropaneperoxoic acid 2-methylbutan-2-yl ester
29240-17-3 [RN]
3007-97-4 [RN]
Propaneperoxoic acid,2,2-dimethyl-, 1,1-dimethylpropyl ester
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 204.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 59.2±16.7 °C
Index of Refraction: 1.423
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 172.13
ACD/KOC (pH 5.5): 1386.89
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.13
ACD/KOC (pH 7.4): 1386.89
Polar Surface Area: 36 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 203.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.546  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  77.93
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -0.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2901
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3392
   Biowin6 (MITI Non-Linear Model):   0.1729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  66.4 Pa (0.498 mm Hg)
  Log Koa (Koawin est  ): 4.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-008 
       Octanol/air (Koa) model:  3.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.61E-006 
       Octanol/air (Koa) model:  2.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1525 E-12 cm3/molecule-sec
      Half-Life =     4.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.460E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.564  hours  
  Kb Half-Life at pH 7:       2.318  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.832 (BCF = 67.96)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00323 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.649  hours
    Half-Life from Model Lake :        133  hours   (5.543 days)

 Removal In Wastewater Treatment:
    Total removal:              58.85  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.48  percent
    Total to Air:               52.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            119          1000       
   Water     18.7            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.825           8.1e+003     0          
     Persistence Time: 444 hr




                    

Click to predict properties on the Chemicalize site






Advertisement