ChemSpider 2D Image | 2-methoxypropan-2-yl octyl peroxide | C12H26O3

2-methoxypropan-2-yl octyl peroxide

  • Molecular FormulaC12H26O3
  • Average mass218.333 Da
  • Monoisotopic mass218.188202 Da
  • ChemSpider ID8257664

More details:

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

1-[(2-Methoxy-2-propanyl)peroxy]octan [German] [ACD/IUPAC Name]
1-[(2-Methoxy-2-propanyl)peroxy]octane [ACD/IUPAC Name]
1-[(2-Méthoxy-2-propanyl)peroxy]octane [French] [ACD/IUPAC Name]
1-[(2-methoxypropan-2-yl)peroxy]octane
2-methoxypropan-2-yl octyl peroxide
Peroxide, 1-methoxy-1-methylethyl octyl [ACD/Index Name]
1-(1-Methoxy-1-methyl-ethylperoxy)-octane
150615-65-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 240.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 79.0±22.5 °C
Index of Refraction: 1.425
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3154.03
ACD/KOC (pH 5.5): 11119.44
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3154.03
ACD/KOC (pH 7.4): 11119.44
Polar Surface Area: 28 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 245.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.054  (Modified Grain method)
    Subcooled liquid VP: 0.0543 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):  1.995
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.776E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -1.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2207
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7942  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.4009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2095
 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):  7.24 Pa (0.0543 mm Hg)
  Log Koa (Koawin est  ): 6.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3118 E-12 cm3/molecule-sec
      Half-Life =     0.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1399
      Log Koc:  3.146 

 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 = 2.128 (BCF = 134.3)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000327 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.153  hours
    Half-Life from Model Lake :      169.2  hours   (7.05 days)

 Removal In Wastewater Treatment:
    Total removal:              77.86  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    74.58  percent
    Total to Air:                2.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            22.7         1000       
   Water     14.5            360          1000       
   Soil      67.8            720          1000       
   Sediment  15.6            3.24e+003    0          
     Persistence Time: 510 hr

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