ChemSpider 2D Image | 2-Methyl-2-butanyl 7,7-dimethyloctaneperoxoate | C15H30O3

2-Methyl-2-butanyl 7,7-dimethyloctaneperoxoate

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID98810

More details:






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

2-Methyl-2-butanyl 7,7-dimethyloctaneperoxoate [ACD/IUPAC Name]
2-Methyl-2-butanyl-7,7-dimethyloctanperoxoat [German] [ACD/IUPAC Name]
7,7-Diméthyloctaneperoxoate de 2-méthyl-2-butanyle [French] [ACD/IUPAC Name]
Octaneperoxoic acid, 7,7-dimethyl-, 1,1-dimethylpropyl ester [ACD/Index Name]
269-597-5 [EINECS]
2-Methylbutan-2-yl 7,7-dimethyloctaneperoxoate
68299-16-1 [RN]
6937-00-4 [RN]
Neodecaneperoxoic acid, 1,1-dimethylpropyl ester
t-Amyl OMS Peroxyneodecanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 298.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 80.9±16.7 °C
Index of Refraction: 1.437
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9223.92
ACD/KOC (pH 5.5): 23970.46
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9223.92
ACD/KOC (pH 7.4): 23970.46
Polar Surface Area: 36 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 286.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00282  (Modified Grain method)
    Subcooled liquid VP: 0.00511 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):  0.264
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -0.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2567
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.1680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3776
   Biowin6 (MITI Non-Linear Model):   0.1911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1539
 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):  0.681 Pa (0.00511 mm Hg)
  Log Koa (Koawin est  ): 6.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-006 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1608 E-12 cm3/molecule-sec
      Half-Life =     1.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5796
      Log Koc:  3.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.711E+002  L/mol-sec
  Kb Half-Life at pH 8:      31.128  minutes
  Kb Half-Life at pH 7:       5.188  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.723 (BCF = 5284)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.0133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.711  hours
    Half-Life from Model Lake :      153.5  hours   (6.394 days)

 Removal In Wastewater Treatment:
    Total removal:              93.40  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    80.30  percent
    Total to Air:               12.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.618           31.5         1000       
   Water     3.19            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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