ChemSpider 2D Image | Thromboxane | C20H32O5

Thromboxane

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID4444137

  • 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-hydroxy-1-octenyl]-2,6-dioxabicyclo[3.1.1]hept-4-yl]-5-Heptenoic acid
(5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-Hydroxy-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-Hydroxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-Hydroxyoct-1-en-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}hept-5-enoic acid (non-preferred name)
(5Z,9a,11a,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic Acid
(5Z,9α,11α,13E,15S)-9,11-epoxy-15-hydroxy-Thromboxa-5,13-dien-1-oic acid
[1S-[1a,3a(1E,3R*)4b(Z),5a]]-7-[3-(3-Hydroxy-1-octenyl)-2,6-dioxabicyclo[3.1.1]hept-4-yl]-5-heptenoic Acid
4C2A5G825S
57576-52-0 [RN]
Acide (5Z)-7-{(1S,3R,4S,5S)-3-[(1E,3S)-3-hydroxy-1-octén-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
More...

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

C02198 [DBID]
CHEBI:15627 [DBID]
CMC_9718 [DBID]
LMFA03030001 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 176.3±20.8 °C
Index of Refraction: 1.546
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 31.32
ACD/KOC (pH 5.5): 240.10
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.83
Polar Surface Area: 76 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 311.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  15.53
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.513 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 :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.421E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2249
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2258  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4481
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0296
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  3.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9592 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 173.1592 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.741 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.04
      Log Koc:  1.256 

 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: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.542E+010  hours   (1.893E+009 days)
    Half-Life from Model Lake : 4.955E+011  hours   (2.065E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000375        0.641        1000       
   Water     15.6            360          1000       
   Soil      82              720          1000       
   Sediment  2.41            3.24e+003    0          
     Persistence Time: 797 hr

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