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ChemSpider 2D Image | S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadecatetraen-5-yl]cysteinylglycine | C25H40N2O6S

S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadecatetraen-5-yl]cysteinylglycine

  • Molecular FormulaC25H40N2O6S
  • Average mass496.660 Da
  • Monoisotopic mass496.260712 Da
  • ChemSpider ID4940074
  • 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

[R-[R*,S*-(E,E,Z,Z)]]-N-[S-[1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-L-cysteinyl]glycine
Glycine, S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetraen-1-yl]cysteinyl- [ACD/Index Name]
S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadecatetraen-5-yl]cysteinylglycin [German] [ACD/IUPAC Name]
S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadecatetraen-5-yl]cysteinylglycine [ACD/IUPAC Name]
S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxy-6,8,10,13-nonadécatétraén-5-yl]cystéinylglycine [French] [ACD/IUPAC Name]
S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]cysteinylglycine
(5S,6R,7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
(5S,6R,7E,9E,11Z,14Z)-6-{[2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)-glycine
[3H]LTD4
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 785.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.3±6.0 kJ/mol
Flash Point: 429.0±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 427.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-022  (Modified Grain method)
    Subcooled liquid VP: 9.74E-019 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):  0.8572
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.74 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 :   1.88E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -22.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2876
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2594  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5495  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2713
 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):  1.3E-016 Pa (9.74E-019 mm Hg)
  Log Koa (Koawin est  ): 25.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+010 
       Octanol/air (Koa) model:  8.99E+012 
   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 = 341.1458 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 355.2057 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.574 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.681 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    :  8.827E+004
      Log Koc:  4.946 

 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: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.94E+020  hours   (2.892E+019 days)
    Half-Life from Model Lake : 7.571E+021  hours   (3.155E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000154        0.497        1000       
   Water     18.3            208          1000       
   Soil      81.2            416          1000       
   Sediment  0.503           1.87e+003    0          
     Persistence Time: 465 hr




                    

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