ChemSpider 2D Image | Leukotriene B5 | C20H30O4

Leukotriene B5

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4446249
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Leukotriene B5
(5S,6Z,8E,10E,12R,14Z,17Z)-5,12-Dihydroxy-6,8,10,14,17-icosapentaenoic acid [ACD/IUPAC Name]
(5S,6Z,8E,10E,12R,14Z,17Z)-5,12-Dihydroxy-6,8,10,14,17-icosapentaensäure [German] [ACD/IUPAC Name]
6,8,10,14,17-Eicosapentaenoic acid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z,17Z)- [ACD/Index Name]
80445-66-5 [RN]
Acide (5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxy-6,8,10,14,17-icosapentaénoïque [French] [ACD/IUPAC Name]
LTB5
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-6,8,10,14,17-Eicosapentaenoic acid
5,12-DiHEPE
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-6,8,10,14,17-Eicosapentaenoate
More...

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

LMFA03020010 [DBID]
  • Miscellaneous
    • Chemical Class:

      A leukotriene composed of (6<stereo>Z</stereo>,8<stereo>E</stereo>,10<stereo>E</stereo>,14<stereo>Z</stereo>,17<stereo>Z</stereo>)-icosapentaenoic acid carrying (5<stereo>S</stereo>)- and (12<stereo>R </stereo>)-hydroxy substituents. ChEBI CHEBI:88493
      A leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. ChEBI CHEBI:88493
      A leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R; )-hydroxy substituents. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88493

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 293.7±26.6 °C
Index of Refraction: 1.540
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 17.65
ACD/KOC (pH 5.5): 150.41
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 78 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 317.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.7171
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -8.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0869
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4429  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2787  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4780
   Biowin6 (MITI Non-Linear Model):   0.2133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0199
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 13.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  21.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.8152 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 327.4752 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.182 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.517 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    46.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    51.839 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    35.564 Min (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    :  95.29
      Log Koc:  1.979 

 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: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+007  hours   (1.062E+006 days)
    Half-Life from Model Lake : 2.781E+008  hours   (1.159E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0572          0.426        1000       
   Water     20.3            208          1000       
   Soil      58.6            416          1000       
   Sediment  21              1.87e+003    0          
     Persistence Time: 348 hr




                    

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