ChemSpider 2D Image | Thromboxa-5,13-dien-1-oic acid, 9,11-epoxy-15-hydroperoxy-, (5Z,9alpha,11alpha,13E,15S)- | C20H32O6

Thromboxa-5,13-dien-1-oic acid, 9,11-epoxy-15-hydroperoxy-, (5Z,9α,11α,13E,15S)-

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID20144981
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptensäure [German] [ACD/IUPAC Name]
Acide (5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroperoxy-1-octén-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
Thromboxa-5,13-dien-1-oic acid, 9,11-epoxy-15-hydroperoxy-, (5Z,9α,11α,13E,15S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.5±6.0 kJ/mol
Flash Point: 186.4±22.2 °C
Index of Refraction: 1.545
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 95.25
ACD/KOC (pH 5.5): 532.35
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 8.50
Polar Surface Area: 85 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 318.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.16E-008 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):  2.546
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56331 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid
       Surfactants-anionic-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.999E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0585
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0305  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2394
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1032
 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):  1.09E-005 Pa (8.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8537 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.0537 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1152
      Log Koc:  3.062 

 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: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+010  hours   (7.627E+008 days)
    Half-Life from Model Lake : 1.997E+011  hours   (8.32E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       1.61e-005       0.644        1000       
   Water     15.2            360          1000       
   Soil      81.1            720          1000       
   Sediment  3.74            3.24e+003    0          
     Persistence Time: 810 hr




                    

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