ChemSpider 2D Image | 7-{(1S,4R,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}heptanoic acid | C21H36O4

7-{(1S,4R,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}heptanoic acid

  • Molecular FormulaC21H36O4
  • Average mass352.508 Da
  • Monoisotopic mass352.261353 Da
  • ChemSpider ID4947597

  • 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

2-Oxabicyclo[2.2.1]heptane-5-heptanoic acid, 6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-, (1S,4R,5S,6R)- [ACD/Index Name]
7-{(1S,4R,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}heptanoic acid [ACD/IUPAC Name]
7-{(1S,4R,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{(1S,4R,5S,6R)-6-[(1E,3S)-3-hydroxy-1-octén-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}heptanoïque [French] [ACD/IUPAC Name]
11,9-Epoxymethano-pgh1
11,9-Epoxymethanoprostaglandin H1
2-Oxabicyclo(2.2.1)heptane-5-heptanoic acid, 6-(3-hydroxy-1-octenyl)-, (1α,4α,5β,6α(1E,3S*))-(±)-
7-[(1S,4R,5S,6R)-6-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-2-OXABICYCLO[2.2.1]HEPTAN-5-YL]HEPTANOIC ACID
72517-81-8 [RN]
9,11-methane-epoxy Prostaglandin F1α

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 174.9±16.7 °C
Index of Refraction: 1.534
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 300.70
ACD/KOC (pH 5.5): 1226.29
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 19.66
Polar Surface Area: 67 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 327.3±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.8806
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -10.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5722
   Biowin2 (Non-Linear Model)     :   0.1392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2344  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5527
   Biowin6 (MITI Non-Linear Model):   0.1990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3658
 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):  2.65E-007 Pa (1.99E-009 mm Hg)
  Log Koa (Koawin est  ): 16.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  2.57E+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 =  99.6874 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.2874 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.288 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.196 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  338.4
      Log Koc:  2.529 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+009  hours   (5.532E+007 days)
    Half-Life from Model Lake : 1.448E+010  hours   (6.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00534         1.16         1000       
   Water     9.15            360          1000       
   Soil      59              720          1000       
   Sediment  31.9            3.24e+003    0          
     Persistence Time: 1.06e+003 hr

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