ChemSpider 2D Image | 2,5-Bis(tert-butylperoxy)-2,5-dimethylhexane | C16H34O4

2,5-Bis(tert-butylperoxy)-2,5-dimethylhexane

  • Molecular FormulaC16H34O4
  • Average mass290.439 Da
  • Monoisotopic mass290.245697 Da
  • ChemSpider ID6297

More details:

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

2,5-Bis(tert-butylperoxy)-2,5-dimethylhexane
1X1&1&OOX1&1&2X1&1&OOX1&1&1 [WLN]
2,5-Dimethyl-2,5-bis[(2-methyl-2-propanyl)peroxy]hexan [German] [ACD/IUPAC Name]
2,5-Dimethyl-2,5-bis[(2-methyl-2-propanyl)peroxy]hexane [ACD/IUPAC Name]
2,5-Diméthyl-2,5-bis[(2-méthyl-2-propanyl)peroxy]hexane [French] [ACD/IUPAC Name]
2,5-Dimethyl-2,5-di(tert-butyl peroxy)hexane
2,5-Dimethyl-2,5-di-(tert-butylperoxy)hexane
201-128-1 [EINECS]
78-63-7 [RN]
Di-tert-butyl 1,1,4,4-tetramethyltetramethylene diperoxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

923755EYY5 [DBID]
388092_ALDRICH [DBID]
513520_ALDRICH [DBID]
BRN 1863369 [DBID]
CCRIS 4626 [DBID]
CR 05 [DBID]
NCGC00164156-01 [DBID]
NSC 38203 [DBID]
NSC38203 [DBID]
PubChem Substance ID 24864204 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 306.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 106.1±23.1 °C
Index of Refraction: 1.435
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10284.20
ACD/KOC (pH 5.5): 25911.99
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10284.20
ACD/KOC (pH 7.4): 25911.99
Polar Surface Area: 37 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 318.3±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00951  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8 deg C
    BP  (exp database):  56 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03524
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -0.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1264
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2215
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2446
 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):  1.33 Pa (0.00998 mm Hg)
  Log Koa (Koawin est  ): 7.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  8.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-005 
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4989 E-12 cm3/molecule-sec
      Half-Life =     2.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.613E+005
      Log Koc:  5.208 

 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 = 4.347 (BCF = 2.224e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.127  hours
    Half-Life from Model Lake :      166.1  hours   (6.921 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.197           57           1000       
   Water     0.94            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  52.8            3.89e+004    0          
     Persistence Time: 8.98e+003 hr

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