ChemSpider 2D Image | (10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid | C18H32O4

(10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid

  • Molecular FormulaC18H32O4
  • Average mass312.444 Da
  • Monoisotopic mass312.230072 Da
  • ChemSpider ID4944227

  • Double-bond stereo - Double-bond stereo

More details:

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

(10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid [ACD/IUPAC Name]
(10E,12Z)-9-Hydroperoxy-10,12-octadecadiensäure [German] [ACD/IUPAC Name]
10,12-Octadecadienoic acid, 9-hydroperoxy-, (10E,12Z)- [ACD/Index Name]
5502-91-0 [RN]
Acide (10E,12Z)-9-hydroperoxy-10,12-octadécadiénoïque [French] [ACD/IUPAC Name]
(?)9-HpODE
(?)9-hydroperoxy-10E,12Z-octadecadienoic acid
(??)9-HpODE
(±)9-HpODE
(±)9-HPODE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14827 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 447.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±6.0 kJ/mol
    Flash Point: 150.1±20.3 °C
    Index of Refraction: 1.491
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 2048.01
    ACD/KOC (pH 5.5): 4839.77
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 32.83
    ACD/KOC (pH 7.4): 77.58
    Polar Surface Area: 67 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 311.8±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-006 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):  0.1347
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051212 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.7424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1716  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.3539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4515
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 13.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  3.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5371 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.653E+004
      Log Koc:  4.563 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+005  hours   (1.452E+004 days)
    Half-Life from Model Lake : 3.802E+006  hours   (1.584E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0168          0.555        1000       
   Water     6.03            360          1000       
   Soil      38.8            720          1000       
   Sediment  55.1            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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