ChemSpider 2D Image | 2,5-Dimethyl-2,5-hexanediyl bis(2,2-dimethylpropaneperoxoate) | C18H34O6

2,5-Dimethyl-2,5-hexanediyl bis(2,2-dimethylpropaneperoxoate)

  • Molecular FormulaC18H34O6
  • Average mass346.459 Da
  • Monoisotopic mass346.235535 Da
  • ChemSpider ID75006

More details:

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

13102-32-4 [RN]
2,5-Dimethyl-2,5-hexandiyl-bis(2,2-dimethylpropanperoxoat) [German] [ACD/IUPAC Name]
2,5-Dimethyl-2,5-hexanediyl bis(2,2-dimethylpropaneperoxoate) [ACD/IUPAC Name]
2,5-Dimethylhexane-2,5-diyl bis(2,2-dimethylpropaneperoxoate)
236-021-9 [EINECS]
Bis(2,2-diméthylpropaneperoxoate) de 2,5-diméthyl-2,5-hexanediyle [French] [ACD/IUPAC Name]
Propaneperoxoic acid, 2,2-dimethyl-, 1,1,4,4-tetramethyl-1,4-butanediyl ester [ACD/Index Name]
1,1,4,4-tetramethyltetramethylene peroxypivalate
13195-80-7 [RN]
5-[(2,2-DIMETHYLPROPANOYL)PEROXY]-2,5-DIMETHYLHEXAN-2-YL 2,2-DIMETHYLPROPANEPEROXOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 159.2±30.7 °C
Index of Refraction: 1.447
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3856.02
ACD/KOC (pH 5.5): 12839.63
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3856.02
ACD/KOC (pH 7.4): 12839.63
Polar Surface Area: 71 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 345.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000417  (Modified Grain method)
    Subcooled liquid VP: 0.000569 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):  0.2122
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.959E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -2.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1531
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7341  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0548
   Biowin6 (MITI Non-Linear Model):   0.0079
 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):  0.0759 Pa (0.000569 mm Hg)
  Log Koa (Koawin est  ): 7.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  9.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  0.000798 

 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): 0.00229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6119
      Log Koc:  3.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.920E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.782  hours  
  Kb Half-Life at pH 7:       1.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.345 (BCF = 2214)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.08  hours
    Half-Life from Model Lake :      287.9  hours   (12 days)

 Removal In Wastewater Treatment:
    Total removal:              84.37  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    83.09  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.347           57           1000       
   Water     2.8             4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 5.65e+003 hr

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