ChemSpider 2D Image | 18-hydroxy-18-oxo-dinorleukotriene B4 | C18H26O6

18-hydroxy-18-oxo-dinorleukotriene B4

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID4943376
  • 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

(4Z,7R,8E,10E,12Z,14S)-7,14-Dihydroxy-4,8,10,12-octadecatetraendisäure [German] [ACD/IUPAC Name]
(4Z,7R,8E,10E,12Z,14S)-7,14-Dihydroxy-4,8,10,12-octadecatetraenedioic acid [ACD/IUPAC Name]
102674-12-4 [RN]
18-hydroxy-18-oxo-dinorleukotriene B4
4,8,10,12-Octadecatetraenedioic acid, 7,14-dihydroxy-, (4Z,7R,8E,10E,12Z,14S)- [ACD/Index Name]
Acide (4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxy-4,8,10,12-octadécatétraènedioïque [French] [ACD/IUPAC Name]
(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid
[102674-12-4]
18-carboxy dinor Leukotriene B4
18-carboxy dinor LTB4
More...

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

CHEBI:63980 [DBID]
  • Miscellaneous
    • Chemical Class:

      An octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B<smallsub>4</smallsub>, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. ChEBI CHEBI:63980
      An octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63980

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.8±6.0 kJ/mol
Flash Point: 340.4±28.0 °C
Index of Refraction: 1.557
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 285.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-014  (Modified Grain method)
    Subcooled liquid VP: 5.48E-012 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):  110.7
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1397.7 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 :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0493
   Biowin2 (Non-Linear Model)     :   0.8488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5005  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3895  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6347
   Biowin6 (MITI Non-Linear Model):   0.4108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7112
 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):  7.31E-010 Pa (5.48E-012 mm Hg)
  Log Koa (Koawin est  ): 16.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+003 
       Octanol/air (Koa) model:  1.54E+004 
   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 = 249.9104 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 263.9704 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.174 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.460 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.042 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    :  79.87
      Log Koc:  1.902 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.086E+012  hours   (2.952E+011 days)
    Half-Life from Model Lake :  7.73E+013  hours   (3.221E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00109         0.603        1000       
   Water     19.7            208          1000       
   Soil      80.1            416          1000       
   Sediment  0.132           1.87e+003    0          
     Persistence Time: 454 hr




                    

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