ChemSpider 2D Image | 2,3-Dinor-6-keto-PGF1? | C18H30O6

2,3-Dinor-6-keto-PGF1?

  • Molecular FormulaC18H30O6
  • Average mass342.427 Da
  • Monoisotopic mass342.204254 Da
  • ChemSpider ID4446210

  • 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

2,3-Dinor-6-keto-PGF1?
2,3-Dinor-6-oxoprostaglandin F1α
5-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]cyclopentyl}-4-oxopentanoic acid [ACD/IUPAC Name]
5-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]cyclopentyl}-4-oxopentansäure [German] [ACD/IUPAC Name]
64700-71-6 [RN]
Acide 5-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octén-1-yl]cyclopentyl}-4-oxopentanoïque [French] [ACD/IUPAC Name]
Cyclopentanepentanoic acid, 3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-γ-oxo-, (1R,2R,3R,5S)- [ACD/Index Name]
(13E,15S)-9α,11α,15-trihydroxy-2,3-dinor-6-oxoprost-13-en-1-oic acid; 5-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}-4-oxopentanoic acid
[64700-71-6] [RN]
2,3-Dinor, 6-keto-PGF1??
More...

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

LMFA03010089 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 293.7±26.6 °C
Index of Refraction: 1.572
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.85
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 277.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-014  (Modified Grain method)
    Subcooled liquid VP: 6.46E-012 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):  1577
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1013e+005 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 :   3.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -13.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2487
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5628  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3745  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8532
   Biowin6 (MITI Non-Linear Model):   0.5799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5388
 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):  8.61E-010 Pa (6.46E-012 mm Hg)
  Log Koa (Koawin est  ): 15.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+003 
       Octanol/air (Koa) model:  264 
   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 =  98.9596 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.5596 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.297 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.205 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+012  hours   (1.223E+011 days)
    Half-Life from Model Lake : 3.203E+013  hours   (1.335E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00242         1.17         1000       
   Water     29.7            208          1000       
   Soil      70.2            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 405 hr

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