ChemSpider 2D Image | tert-Butyl 3,5,5-trimethylhexaneperoxoate | C13H26O3

tert-Butyl 3,5,5-trimethylhexaneperoxoate

  • Molecular FormulaC13H26O3
  • Average mass230.344 Da
  • Monoisotopic mass230.188202 Da
  • ChemSpider ID102522

More details:






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

2-Methyl-2-propanyl 3,5,5-trimethylhexaneperoxoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3,5,5-trimethylhexanperoxoat [German] [ACD/IUPAC Name]
3,5,5-Triméthylhexaneperoxoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 3,5,5-trimethylhexaneperoxoate
TERT-BUTYL 3,5,5-TRIMETHYLHEXANOYLPEROXIDE
132160-38-4 [RN]
153302-08-0 [RN]
6-tert-butyldioxy-3,5,5-trimethylhexanoate
tert-butyl 3,5,5-trimethylperoxyhexanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

84TC2IY818 [DBID]
UNII:84TC2IY818 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 70.8±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: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1328.93
ACD/KOC (pH 5.5): 5989.63
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1328.93
ACD/KOC (pH 7.4): 5989.63
Polar Surface Area: 36 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 27.7±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0523  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.003
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.177 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]:  5.279E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -0.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2700
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2131
   Biowin6 (MITI Non-Linear Model):   0.0808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5033
 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):  6.65 Pa (0.0499 mm Hg)
  Log Koa (Koawin est  ): 5.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-007 
       Octanol/air (Koa) model:  3.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  3.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8752 E-12 cm3/molecule-sec
      Half-Life =     1.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1389
      Log Koc:  3.143 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.979E+001  L/mol-sec
  Kb Half-Life at pH 8:       1.929  hours  
  Kb Half-Life at pH 7:      19.293  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.910 (BCF = 813)
       log Kow used: 4.69 (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:              85.85  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    49.91  percent
    Total to Air:               35.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.34            43.7         1000       
   Water     8.44            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  9.74            8.1e+003     0          
     Persistence Time: 934 hr




                    

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