ChemSpider 2D Image | tert-Amyl peroxy-2-ethylhexanoate | C13H26O3

tert-Amyl peroxy-2-ethylhexanoate

  • Molecular FormulaC13H26O3
  • Average mass230.344 Da
  • Monoisotopic mass230.188202 Da
  • ChemSpider ID92541

More details:






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

2-Éthylhexaneperoxoate de 2-méthyl-2-butanyle [French] [ACD/IUPAC Name]
2-Methyl-2-butanyl 2-ethylhexaneperoxoate [ACD/IUPAC Name]
2-Methyl-2-butanyl-2-ethylhexanperoxoat [German] [ACD/IUPAC Name]
2-Methylbutan-2-yl 2-ethylhexaneperoxoate
Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester [ACD/Index Name]
tert-Amyl peroxy-2-ethylhexanoate
7012-16-0 [RN]
Magnesium 8-quinolinolate
t-Amyl Peroxy 2-ethylhexanoate [1]
t-Amyl Peroxy 2-ethylhexanoate [2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0JW5261S8T [DBID]
UNII:0JW5261S8T [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 267.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 76.0±16.7 °C
Index of Refraction: 1.432
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2067.95
ACD/KOC (pH 5.5): 8219.77
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2067.95
ACD/KOC (pH 7.4): 8219.77
Polar Surface Area: 36 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 253.4±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0201  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  2.414
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -0.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5624
   Biowin2 (Non-Linear Model)     :   0.4646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2929
   Biowin6 (MITI Non-Linear Model):   0.1707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2496
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 5.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  5.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0188 E-12 cm3/molecule-sec
      Half-Life =     1.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2467
      Log Koc:  3.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.707E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.833  hours  
  Kb Half-Life at pH 7:       8.264  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.996 (BCF = 990)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00755 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.666  hours
    Half-Life from Model Lake :      145.4  hours   (6.06 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    54.68  percent
    Total to Air:               31.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.44            32           1000       
   Water     13.6            360          1000       
   Soil      72.9            720          1000       
   Sediment  10.1            3.24e+003    0          
     Persistence Time: 452 hr




                    

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