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ChemSpider 2D Image | (7E)-9-{4,6-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]tetrahydro-2H-pyran-3-yl}-7-nonenoic acid | C22H38O6

(7E)-9-{4,6-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]tetrahydro-2H-pyran-3-yl}-7-nonenoic acid

  • Molecular FormulaC22H38O6
  • Average mass398.534 Da
  • Monoisotopic mass398.266846 Da
  • ChemSpider ID4943997

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-9-{4,6-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]tetrahydro-2H-pyran-3-yl}-7-nonenoic acid [ACD/IUPAC Name]
(7E)-9-{4,6-Dihydroxy-2-[(1E)-3-hydroxy-1-octen-1-yl]tetrahydro-2H-pyran-3-yl}-7-nonensäure [German] [ACD/IUPAC Name]
Acide (7E)-9-{4,6-dihydroxy-2-[(1E)-3-hydroxy-1-octén-1-yl]tétrahydro-2H-pyran-3-yl}-7-nonénoïque [French] [ACD/IUPAC Name]
Pentopyranose, 4-[(2E)-8-carboxy-2-octen-1-yl]-2,4-dideoxy-5-C-[(1E)-3-hydroxy-1-octen-1-yl]- [ACD/Index Name]
(7E)-9-{4,6-DIHYDROXY-2-[(1E)-3-HYDROXYOCT-1-EN-1-YL]OXAN-3-YL}NON-7-ENOIC ACID
1a,1b-Dihomothromboxane B2
1a,1b-Dihomo-thromboxane B2
7-Nonenoic acid, 9-(tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl)-
81827-76-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 601.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 201.5±25.0 °C
Index of Refraction: 1.552
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 106.51
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 107 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 349.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  4.829
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  967.11 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 :   2.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8678
   Biowin2 (Non-Linear Model)     :   0.4403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4526  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3060  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7307
   Biowin6 (MITI Non-Linear Model):   0.2906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6043
 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):  3.15E-011 Pa (2.36E-013 mm Hg)
  Log Koa (Koawin est  ): 16.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+004 
       Octanol/air (Koa) model:  1.15E+004 
   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 = 215.8423 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 231.0423 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.556 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    :  51.61
      Log Koc:  1.713 

 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: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.989E+011  hours   (1.662E+010 days)
    Half-Life from Model Lake : 4.352E+012  hours   (1.813E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0776          0.56         1000       
   Water     25.7            208          1000       
   Soil      73              416          1000       
   Sediment  1.26            1.87e+003    0          
     Persistence Time: 303 hr

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