ChemSpider 2D Image | (5Z)-7-{(2R,3S,4S)-4-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxotetrahydro-2H-pyran-3-yl}-5-heptenoic acid | C20H30O6

(5Z)-7-{(2R,3S,4S)-4-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxotetrahydro-2H-pyran-3-yl}-5-heptenoic acid

  • Molecular FormulaC20H30O6
  • Average mass366.449 Da
  • Monoisotopic mass366.204254 Da
  • ChemSpider ID4943072
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(5Z)-7-{(2R,3S,4S)-4-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxotetrahydro-2H-pyran-3-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(2R,3S,4S)-4-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-6-oxotetrahydro-2H-pyran-3-yl}-5-heptensäure [German] [ACD/IUPAC Name]
Acide (5Z)-7-{(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadién-1-yl]-6-oxotétrahydro-2H-pyran-3-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
(5Z)-7-[(2R,3S,4S)-4-HYDROXY-2-[(1E,5Z)-3-HYDROXYOCTA-1,5-DIEN-1-YL]-6-OXOOXAN-3-YL]HEPT-5-ENOIC ACID
(5Z,9α,13E,15S,17Z)-9,15-Dihydroxy-11-oxothromboxa-5,13,17-trien-1-oic acid
11-dehydro Thromboxane B3
11-Dehydrothromboxane B3
11-dehydroThromboxaneB3
11-Dehydro-txb(3)
129228-55-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 208.8±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 25.62
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 309.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-015  (Modified Grain method)
    Subcooled liquid VP: 9.85E-013 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):  44.77
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.450E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2458
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5124  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4615  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8095
   Biowin6 (MITI Non-Linear Model):   0.5128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6102
 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):  1.31E-010 Pa (9.85E-013 mm Hg)
  Log Koa (Koawin est  ): 14.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  87.3 
   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 = 203.2309 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 226.0308 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.568 Hrs (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 =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 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    :  13.69
      Log Koc:  1.136 

 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: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+010  hours   (9.589E+008 days)
    Half-Life from Model Lake : 2.511E+011  hours   (1.046E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.0733          0.453        1000       
   Water     27.8            208          1000       
   Soil      71.8            416          1000       
   Sediment  0.277           1.87e+003    0          
     Persistence Time: 283 hr




                    

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