ChemSpider 2D Image | THROMBOXANE B2 | C20H34O6

THROMBOXANE B2

  • Molecular FormulaC20H34O6
  • Average mass370.480 Da
  • Monoisotopic mass370.235535 Da
  • ChemSpider ID4446261
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(5Z,9a,13E,15S)-9,11,15-trihydroxythromboxa-5,13-dien-1-oic Acid
(5Z,9β,13E,15S)-9,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,9β,13E,15S)-9,11,15-Trihydroxythromboxa-5,13-dien-1-säure [German] [ACD/IUPAC Name]
[2R-[2a(1E,3S*),3b(Z),4b,6a]]-7-[Tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl]-5-heptenoic Acid
54397-85-2 [RN]
Acide (5Z,9β,13E,15S)-9,11,15-trihydroxythromboxa-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
D-erythro-Pentopyranose, 4-[(2Z)-6-carboxy-2-hexen-1-yl]-2,4-dideoxy-5-C-[(1E,3S)-3-hydroxy-1-octen-1-yl]-, (5R)- [ACD/Index Name]
Thromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9α,13E,15S)-
THROMBOXANE B2
(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acid
More...

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

CHEBI:28728 [DBID]
LMFA03030002 [DBID]
T0516_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of thromboxanes B that is (5<stereo>Z</stereo>,13<stereo>E</stereo>)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. ChEBI CHEBI:28728

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 199.7±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 43.42
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 316.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  49.57
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.018E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.5396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5146  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3465  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7153
   Biowin6 (MITI Non-Linear Model):   0.2806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5524
 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):  1.88E-010 Pa (1.41E-012 mm Hg)
  Log Koa (Koawin est  ): 15.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+004 
       Octanol/air (Koa) model:  2.13E+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 = 213.0162 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 228.2162 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.603 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.562 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): 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.789E+011  hours   (2.829E+010 days)
    Half-Life from Model Lake : 7.406E+012  hours   (3.086E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0312          0.563        1000       
   Water     22.2            208          1000       
   Soil      77.6            416          1000       
   Sediment  0.195           1.87e+003    0          
     Persistence Time: 379 hr




                    

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