ChemSpider 2D Image | MFCD03411993 | C18H30O5

MFCD03411993

  • Molecular FormulaC18H30O5
  • Average mass326.428 Da
  • Monoisotopic mass326.209320 Da
  • ChemSpider ID7827804
  • 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

(3Z)-5-{(1S,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]cyclopentyl}-3-pentenoic acid [ACD/IUPAC Name]
(3Z)-5-{(1S,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]cyclopentyl}-3-pentensäure [German] [ACD/IUPAC Name]
2,3-dinor-8-epi-prostaglandin F2α
2,3-DI-NOR-8-ISOPROSTAGLANDIN F2A
2,3-Di-nor-8-isoprostaglandin f2α
221664-05-7 [RN]
3-Pentenoic acid, 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]cyclopentyl]-, (3Z)- [ACD/Index Name]
Acide (3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octén-1-yl]cyclopentyl}-3-penténoïque [French] [ACD/IUPAC Name]
MFCD03411993
(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pent-3-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14794 [DBID]
CHEBI:34230 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.1±6.0 kJ/mol
Flash Point: 277.2±26.6 °C
Index of Refraction: 1.582
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 18.31
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 274.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.76E-011 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):  53.29
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5919.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2494
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6206  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4198  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7461
   Biowin6 (MITI Non-Linear Model):   0.3961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7576
 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):  3.68E-009 Pa (2.76E-011 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  815 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7384 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 162.9384 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.788 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    :  45.37
      Log Koc:  1.657 

 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: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+009  hours   (5.185E+007 days)
    Half-Life from Model Lake : 1.358E+010  hours   (5.657E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0984          0.658        1000       
   Water     26.9            208          1000       
   Soil      72.6            416          1000       
   Sediment  0.369           1.87e+003    0          
     Persistence Time: 292 hr




                    

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