ChemSpider 2D Image | 9,11,15-Trihydroxythromboxa-5,13,17-trien-1-oate | C20H31O6

9,11,15-Trihydroxythromboxa-5,13,17-trien-1-oate

  • Molecular FormulaC20H31O6
  • Average mass367.457 Da
  • Monoisotopic mass367.212616 Da
  • ChemSpider ID21238407
  • Charge - Charge


More details:






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

9,11,15-Trihydroxythromboxa-5,13,17-trien-1-oat [German] [ACD/IUPAC Name]
9,11,15-Trihydroxythromboxa-5,13,17-trien-1-oate [ACD/IUPAC Name]
9,11,15-Trihydroxythromboxa-5,13,17-trién-1-oate [French] [ACD/IUPAC Name]
Pentopyranose, 4-(6-carboxy-2-hexen-1-yl)-2,4-dideoxy-5-C-(3-hydroxy-1,5-octadien-1-yl)-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 202.0±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.77
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-012 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):  77.83
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.143E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8821
   Biowin2 (Non-Linear Model)     :   0.5467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5191  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3494  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6349
   Biowin6 (MITI Non-Linear Model):   0.1564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3533
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 15.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  1.49E+003 
   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 = 266.1110 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 288.9110 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.939 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.656 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    42.314 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    27.504 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    :  15.17
      Log Koc:  1.181 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+011  hours   (3.207E+010 days)
    Half-Life from Model Lake : 8.398E+012  hours   (3.499E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0307          0.407        1000       
   Water     23.8            208          1000       
   Soil      76              416          1000       
   Sediment  0.153           1.87e+003    0          
     Persistence Time: 354 hr




                    

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