ChemSpider 2D Image | 2,2-Di(tert-butylperoxy)butane | C12H26O4

2,2-Di(tert-butylperoxy)butane

  • Molecular FormulaC12H26O4
  • Average mass234.332 Da
  • Monoisotopic mass234.183105 Da
  • ChemSpider ID191955

More details:

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

2,2-Bis(tert-butylperoxy)butane
2,2-Bis[(2-methyl-2-propanyl)peroxy]butan [German] [ACD/IUPAC Name]
2,2-Bis[(2-methyl-2-propanyl)peroxy]butane [ACD/IUPAC Name]
2,2-Bis[(2-méthyl-2-propanyl)peroxy]butane [French] [ACD/IUPAC Name]
2,2-Di(tert-butylperoxy)butane
2167-23-9 [RN]
218-507-2 [EINECS]
3,4,6,7-Tetraoxanonane, 5-ethyl-2,2,5,8,8-pentamethyl-
Butane, 2,2-bis(tert-butyldioxy)-
Butane, 2,2-bis(tert-butylperoxy)-
More...

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

V15K90HFTJ [DBID]
441694_ALDRICH [DBID]
NSC 5626 [DBID]
NSC5626 [DBID]
UNII:V15K90HFTJ [DBID]
UNII-V15K90HFTJ [DBID]
VP 1200 [DBID]
  • Miscellaneous

    • Appearance:

      (usually handled as a solution in mineral oil) OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Unstable. Solid material may explode if heated, struck or mixed withother chemicals. Do not grind! Incompatible with acids, bases,strong oxidizing agents, powdered metals, strong reducing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Treat as an explosive hazard. Do not heat or grind.Use safety glasses, gloves, good ventilation. Use a face shield ifworking with more than trivial quantities. Do not prepare concentratedsolutions, or solid. OU Chemical Safety Data (No longer updated) More details

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 227.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 70.5±22.5 °C
Index of Refraction: 1.425
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1897.11
ACD/KOC (pH 5.5): 7727.79
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1897.11
ACD/KOC (pH 7.4): 7727.79
Polar Surface Area: 37 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 252.2±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Modified Grain method)
    Subcooled liquid VP: 0.126 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):  0.6968
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -1.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0842
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0450  (months      )
   Biowin4 (Primary Survey Model) :   3.0493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7772
 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):  16.8 Pa (0.126 mm Hg)
  Log Koa (Koawin est  ): 6.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-007 
       Octanol/air (Koa) model:  1.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-006 
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.000149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4871 E-12 cm3/molecule-sec
      Half-Life =     4.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.149E+004
      Log Koc:  4.332 

 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 = 3.463 (BCF = 2901)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000829 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.643  hours
    Half-Life from Model Lake :      157.2  hours   (6.55 days)

 Removal In Wastewater Treatment:
    Total removal:              87.72  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    84.58  percent
    Total to Air:                2.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            103          1000       
   Water     4.26            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

Click to predict properties on the Chemicalize site


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