ChemSpider 2D Image | Hepoxilin B3 | C20H32O4

Hepoxilin B3

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID4446330
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

Hepoxilin B3
(5Z,8Z)-10-Hydroxy-10-{(2R,3S)-3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadienoic acid [ACD/IUPAC Name]
(5Z,8Z)-10-Hydroxy-10-{(2R,3S)-3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadiensäure [German] [ACD/IUPAC Name]
5,8-Decadienoic acid, 10-hydroxy-10-[(2R,3S)-3-[(2Z)-2-octen-1-yl]oxiranyl]-, (5Z,8Z)- [ACD/Index Name]
Acide (5Z,8Z)-10-hydroxy-10-{(2R,3S)-3-[(2Z)-2-octén-1-yl]-2-oxiranyl}-5,8-décadiénoïque [French] [ACD/IUPAC Name]
(5Z,8Z)-10-hydroxy-10-[(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid
(5Z,8Z)-10-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

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

C05796 [DBID]
C14810 [DBID]
CHEBI:34784 [DBID]
LMFA03090003 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 503.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 170.7±23.6 °C
Index of Refraction: 1.519
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 613.88
ACD/KOC (pH 5.5): 2013.13
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 9.79
ACD/KOC (pH 7.4): 32.11
Polar Surface Area: 70 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 321.5±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-009 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):  0.3876
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.459E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -9.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.1688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2698  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2069
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  2.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.7252 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 212.5252 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.677 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.604 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.2
      Log Koc:  2.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.901E-003  L/mol-sec
  Ka Half-Life at pH 7:      31.827  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+008  hours   (1.627E+007 days)
    Half-Life from Model Lake :  4.26E+009  hours   (1.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0139          0.464        1000       
   Water     8.71            208          1000       
   Soil      47.6            416          1000       
   Sediment  43.7            1.87e+003    0          
     Persistence Time: 645 hr


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