ChemSpider 2D Image | Octadecyl hydroperoxide | C18H38O2

Octadecyl hydroperoxide

  • Molecular FormulaC18H38O2
  • Average mass286.493 Da
  • Monoisotopic mass286.287170 Da
  • ChemSpider ID14446603

More details:

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

Hydroperoxide, octadecyl [ACD/Index Name]
Hydroperoxyde d'octadécyle [French] [ACD/IUPAC Name]
Octadecyl hydroperoxide [ACD/IUPAC Name]
Octadecylhydroperoxid [German] [ACD/IUPAC Name]
56537-19-0 [RN]
Octadecane-1-peroxol
Stearyl hydroperoxide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 391.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 190.5±19.3 °C
Index of Refraction: 1.451
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 8.58
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1104903.75
ACD/LogD (pH 7.4): 8.58
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1104849.25
Polar Surface Area: 29 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 329.5±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) =  7.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-005  (Modified Grain method)
    MP  (exp database):  49.5 deg C
    Subcooled liquid VP: 7.94E-005 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):  0.002509
       log Kow used: 7.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.122E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.93  (KowWin est)
  Log Kaw used:  -1.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7196
   Biowin2 (Non-Linear Model)     :   0.6866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8644  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7003
   Biowin6 (MITI Non-Linear Model):   0.8286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8806
 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):  0.0106 Pa (7.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.000607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.0463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6606 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.852E+005
      Log Koc:  5.895 

 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 = 2.043 (BCF = 110.3)
       log Kow used: 7.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000843 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.903  hours
    Half-Life from Model Lake :      173.6  hours   (7.233 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            9.28         1000       
   Water     3.79            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement