ChemSpider 2D Image | 11,12-DiHETrE | C20H34O4

11,12-DiHETrE

  • Molecular FormulaC20H34O4
  • Average mass338.482 Da
  • Monoisotopic mass338.245697 Da
  • ChemSpider ID4446270

  • Double-bond stereo - Double-bond stereo

More details:

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

11,12-DiHETrE
(5Z,8Z,14Z)-11,12-Dihydroxy-5,8,14-icosatrienoic acid [ACD/IUPAC Name]
(5Z,8Z,14Z)-11,12-Dihydroxy-5,8,14-icosatriensäure [German] [ACD/IUPAC Name]
11,12-DHET
11,12-dihydroxyeicosatrienoic acid
192461-95-3 [RN]
5,8,14-Eicosatrienoic acid, 11,12-dihydroxy-, (5Z,8Z,14Z)- [ACD/Index Name]
Acide (5Z,8Z,14Z)-11,12-dihydroxy-5,8,14-icosatriénoïque [French] [ACD/IUPAC Name]
(±)-11,12-dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid
11,12-DiHETE
More...

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

CHEBI:63969 [DBID]
C14774 [DBID]
LMFA03050008 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 515.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 279.4±26.6 °C
Index of Refraction: 1.515
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 227.39
ACD/KOC (pH 5.5): 990.35
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 15.81
Polar Surface Area: 78 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 329.9±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-012  (Modified Grain method)
    Subcooled liquid VP: 2.33E-010 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):  0.2912
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-011  atm-m3/mole
   Group Method:   9.74E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.699E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -8.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0850
   Biowin2 (Non-Linear Model)     :   0.9490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4340  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2729  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6389
   Biowin6 (MITI Non-Linear Model):   0.5455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3781
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  29.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4913 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.2913 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.28
      Log Koc:  1.988 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+007  hours   (5.494E+005 days)
    Half-Life from Model Lake : 1.438E+008  hours   (5.993E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0503          0.453        1000       
   Water     15.1            208          1000       
   Soil      48.6            416          1000       
   Sediment  36.3            1.87e+003    0          
     Persistence Time: 421 hr

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