ChemSpider 2D Image | 4-{(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-Hydroxy-1,3,5,7-tetradecatetraen-1-yl]-2-oxiranyl}butanoic acid | C20H30O4

4-{(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-Hydroxy-1,3,5,7-tetradecatetraen-1-yl]-2-oxiranyl}butanoic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4943044
  • 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

2-Oxiranebutanoic acid, 3-[(1E,3E,5E,7E,9S)-9-hydroxy-1,3,5,7-tetradecatetraen-1-yl]-, (2S,3S)- [ACD/Index Name]
4-{(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-Hydroxy-1,3,5,7-tetradecatetraen-1-yl]-2-oxiranyl}butanoic acid [ACD/IUPAC Name]
4-{(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-Hydroxy-1,3,5,7-tetradecatetraen-1-yl]-2-oxiranyl}butansäure [German] [ACD/IUPAC Name]
Acide 4-{(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-hydroxy-1,3,5,7-tétradécatétraén-1-yl]-2-oxiranyl}butanoïque [French] [ACD/IUPAC Name]
15-hydroxy-5,6-oxido-7,9,11,13-eicosatetraenoic acid
15-Hydroxy-5,6-oxido-7,9,13,11-eicosatetraenoic acid
4-[(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-HYDROXYTETRADECA-1,3,5,7-TETRAEN-1-YL]OXIRAN-2-YL]BUTANOIC ACID
5(6)-Expoxytetraene
5(S),6(S)-epoxy-15(S)-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
5,6-Epoxy-15-hydroxy-7,9,11,13-eicosatetraenoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 535.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 184.9±18.1 °C
Index of Refraction: 1.564
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 31.64
ACD/KOC (pH 5.5): 242.99
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 70 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 305.7±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-009 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):  3.236
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.813E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5808
   Biowin2 (Non-Linear Model)     :   0.1729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2743  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1395  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.0995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0079
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.3039 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.585 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.3
      Log Koc:  2.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.853E+005  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.138E+005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      14.282  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       1.015  minutes  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.174E+008  hours   (3.406E+007 days)
    Half-Life from Model Lake : 8.917E+009  hours   (3.715E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0153          0.716        1000       
   Water     16.4            208          1000       
   Soil      71.7            416          1000       
   Sediment  11.9            1.87e+003    0          
     Persistence Time: 476 hr




                    

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