ChemSpider 2D Image | 20-hydroxy-leukotriene E4 | C23H37NO6S

20-hydroxy-leukotriene E4

  • Molecular FormulaC23H37NO6S
  • Average mass455.608 Da
  • Monoisotopic mass455.234161 Da
  • ChemSpider ID4444215

  • 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,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-Amino-2-carboxyethyl]thio]-5,20-dihydroxy-7,9,11,14-eicosatetraenoic acid
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Amino-2-carboxyethyl]sulfanyl}-5,20-dihydroxy-7,9,11,14-icosatetraenoic acid [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-Amino-2-carboxyethyl]sulfanyl}-5,20-dihydroxy-7,9,11,14-icosatetraensäure [German] [ACD/IUPAC Name]
111844-33-8 [RN]
20-hydroxy-leukotriene E4
7,9,11,14-Eicosatetraenoic acid, 6-[[(2R)-2-amino-2-carboxyethyl]thio]-5,20-dihydroxy-, (5S,6R,7E,9E,11Z,14Z)- [ACD/Index Name]
Acide (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-carboxyéthyl]sulfanyl}-5,20-dihydroxy-7,9,11,14-icosatétraénoïque [French] [ACD/IUPAC Name]
(5S,6R)-6-[(2R)-2-amino-2-carboxy-ethyl]sulfanyl-5,20-dihydroxy-icosa-7,9,11,14-tetraenoic acid
(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid
(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid; S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03577 [DBID]
CHEBI:28700 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 717.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.8±6.0 kJ/mol
Flash Point: 387.8±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 3.64
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 385.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-020  (Modified Grain method)
    Subcooled liquid VP: 5.49E-017 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):  0.1985
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19868 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.195E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -18.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1473
   Biowin2 (Non-Linear Model)     :   0.7633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2637  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4662
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8266
 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):  7.32E-015 Pa (5.49E-017 mm Hg)
  Log Koa (Koawin est  ): 20.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+008 
       Octanol/air (Koa) model:  6.85E+007 
   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 = 317.5800 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 331.6400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.249 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.221 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 =    87.621 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    62.503 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    :  4177
      Log Koc:  3.621 

 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: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+017  hours   (5.055E+015 days)
    Half-Life from Model Lake : 1.324E+018  hours   (5.515E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.0126          0.52         1000       
   Water     23.4            208          1000       
   Soil      76.5            416          1000       
   Sediment  0.0805          1.87e+003    0          
     Persistence Time: 407 hr

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