ChemSpider 2D Image | Butyl 4,4-bis(tert-butylperoxy)valerate | C17H34O6

Butyl 4,4-bis(tert-butylperoxy)valerate

  • Molecular FormulaC17H34O6
  • Average mass334.448 Da
  • Monoisotopic mass334.235535 Da
  • ChemSpider ID63626

More details:

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

213-626-6 [EINECS]
4,4-Bis[(2-méthyl-2-propanyl)peroxy]pentanoate de butyle [French] [ACD/IUPAC Name]
995-33-5 [RN]
Butyl 4,4-bis(tert-butylperoxy)pentanoate
Butyl 4,4-bis(tert-butylperoxy)valerate
Butyl 4,4-bis[(2-methyl-2-propanyl)peroxy]pentanoate [ACD/IUPAC Name]
Butyl-4,4-bis[(2-methyl-2-propanyl)peroxy]pentanoat [German] [ACD/IUPAC Name]
MFCD00072669 [MDL number]
Pentanoic acid, 4,4-bis((1,1-dimethylethyl)dioxy)-, butyl ester
Pentanoic acid, 4,4-bis[(1,1-dimethylethyl)dioxy]-, butyl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 363.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 151.9±26.5 °C
Index of Refraction: 1.442
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15582.63
ACD/KOC (pH 5.5): 34888.30
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15582.63
ACD/KOC (pH 7.4): 34888.30
Polar Surface Area: 63 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 338.2±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  0.02529
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.874E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -3.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3191
   Biowin2 (Non-Linear Model)     :   0.2715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5141
   Biowin6 (MITI Non-Linear Model):   0.2344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8191
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5074 E-12 cm3/molecule-sec
      Half-Life =     1.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.726E+004
      Log Koc:  4.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.243 (BCF = 1.751e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      233.6  hours   (9.735 days)
    Half-Life from Model Lake :       2702  hours   (112.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.375           34.2         1000       
   Water     2.81            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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