ChemSpider 2D Image | 1,3-BIS(TERT-BUTYLDIOXYISOPROPYL)BENZENE | C20H34O4

1,3-BIS(TERT-BUTYLDIOXYISOPROPYL)BENZENE

  • Molecular FormulaC20H34O4
  • Average mass338.482 Da
  • Monoisotopic mass338.245697 Da
  • ChemSpider ID15791

More details:

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

1,3-BIS(TERT-BUTYLDIOXYISOPROPYL)BENZENE
1,3-bis(tert-butylperoxyisopropyl)benzene
1,3-Bis{2-[(2-methyl-2-propanyl)peroxy]-2-propanyl}benzene [ACD/IUPAC Name]
1,3-Bis{2-[(2-méthyl-2-propanyl)peroxy]-2-propanyl}benzène [French] [ACD/IUPAC Name]
1,3-Bis{2-[(2-methyl-2-propanyl)peroxy]-2-propanyl}benzol [German] [ACD/IUPAC Name]
218-664-7 [EINECS]
2212-81-9 [RN]
(1,3-Phenylenebis(1-methylethylidene))bis(tert-butyl) peroxide
[1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide
1,3-bis(t-butylperoxyisopropyl)benzene
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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: 360.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 129.6±25.8 °C
Index of Refraction: 1.475
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27611.29
ACD/KOC (pH 5.5): 52542.99
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27611.29
ACD/KOC (pH 7.4): 52542.99
Polar Surface Area: 37 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 347.4±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  0.003945
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -2.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1493
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6027  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7456  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6783
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1369 E-12 cm3/molecule-sec
      Half-Life =     0.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+006
      Log Koc:  6.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.349 (BCF = 2.234e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.87  hours
    Half-Life from Model Lake :      294.7  hours   (12.28 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0789          23           1000       
   Water     0.794           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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