ChemSpider 2D Image | 20-Hydroxylipoxin B4 | C20H32O6

20-Hydroxylipoxin B4

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID4947652

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-Tetrahydroxy-6,8,10,12-icosatetraenoic acid [ACD/IUPAC Name]
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-Tetrahydroxy-6,8,10,12-icosatetraensäure [German] [ACD/IUPAC Name]
148942-81-8 [RN]
20-Hydroxylipoxin B4
6,8,10,12-Eicosatetraenoic acid, 5,14,15,20-tetrahydroxy-, (5S,6E,8Z,10E,12E,14R,15S)- [ACD/Index Name]
6,8,10,12-Eicosatetraenoic acid, 5,14,15,20-tetrahydroxy-, [5S-(5R*,6E,8Z,10E,12E,14S*,15R*)]-
Acide (5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-tétrahydroxy-6,8,10,12-icosatétraénoïque [French] [ACD/IUPAC Name]
(5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-TETRAHYDROXYICOSA-6,8,10,12-TETRAENOIC ACID
20-Hydroxy-lipoxin B4
20-OH-Lxb4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 356.6±28.0 °C
Index of Refraction: 1.556
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.55
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 318.9±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-013 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):  107.4
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40071 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 :   5.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.706E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2797
   Biowin2 (Non-Linear Model)     :   0.9474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3894  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7345
   Biowin6 (MITI Non-Linear Model):   0.5997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6761
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 14.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  28.3 
   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 = 282.8168 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.230 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   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    :  290.6
      Log Koc:  2.463 

 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: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+010  hours   (9.005E+008 days)
    Half-Life from Model Lake : 2.358E+011  hours   (9.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.112           0.674        1000       
   Water     29.3            208          1000       
   Soil      70.4            416          1000       
   Sediment  0.148           1.87e+003    0          
     Persistence Time: 277 hr

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