ChemSpider 2D Image | Octyl peroxide | C16H34O2

Octyl peroxide

  • Molecular FormulaC16H34O2
  • Average mass258.440 Da
  • Monoisotopic mass258.255890 Da
  • ChemSpider ID27355

More details:

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

1-(Octylperoxy)octan [German] [ACD/IUPAC Name]
1-(Octylperoxy)octane [ACD/IUPAC Name]
1-(Octylperoxy)octane [French] [ACD/IUPAC Name]
19102-74-0 [RN]
Capryl peroxide
CAPRYLYL PEROXIDE
Dicaprylyl peroxide
Dioctyl peroxide
Octane, 1,1'-dioxybis-
Octyl peroxide
More...

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

S59K0X055X [DBID]
HSDB 955 [DBID]
UNII:S59K0X055X [DBID]
UNII-S59K0X055X [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 310.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 62.7±26.1 °C
Index of Refraction: 1.435
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 487871.41
ACD/KOC (pH 5.5): 410450.47
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 487871.41
ACD/KOC (pH 7.4): 410450.47
Polar Surface Area: 18 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 305.4±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00233 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):  0.006876
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.232E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  0.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2247  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6359
   Biowin6 (MITI Non-Linear Model):   0.7533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.311 Pa (0.00233 mm Hg)
  Log Koa (Koawin est  ): 6.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-006 
       Octanol/air (Koa) model:  2.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000349 
       Mackay model           :  0.000772 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0603 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00056 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+005
      Log Koc:  5.363 

 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 = 2.489 (BCF = 308.6)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.649  hours
    Half-Life from Model Lake :      152.8  hours   (6.366 days)

 Removal In Wastewater Treatment:
    Total removal:              94.29  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.51  percent
    Total to Air:                2.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           13.5         1000       
   Water     3.84            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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