ChemSpider 2D Image | 5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-(3-oxooctyl)cyclopentyl]-4-oxopentanoic acid | C18H30O6

5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-(3-oxooctyl)cyclopentyl]-4-oxopentanoic acid

  • Molecular FormulaC18H30O6
  • Average mass342.427 Da
  • Monoisotopic mass342.204254 Da
  • ChemSpider ID136583

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-(3-oxooctyl)cyclopentyl]-4-oxopentanoic acid [ACD/IUPAC Name]
5-[(1S,2S,3S,5R)-3,5-Dihydroxy-2-(3-oxooctyl)cyclopentyl]-4-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-4-oxopentanoïque [French] [ACD/IUPAC Name]
Cyclopentanepentanoic acid, 3,5-dihydroxy-γ-oxo-2-(3-oxooctyl)-, (1S,2S,3S,5R)- [ACD/Index Name]
2,3-DddPGF1α
2,3-Dinor-6,15-diketo-13,14-dihydro-PGF1α
2,3-Dinor-6,15-diketo-13,14-dihydroprostaglandin F1α
2,3-Dinor-6,15-diketo-PGF1α
2,3-Dinor-6,15-dioxo-13,14-dihydro-PGF1α
2,3-Dinor-6,15-dioxo-13,14-dihydroprostaglandin F1α
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 301.6±23.8 °C
Index of Refraction: 1.509
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.66
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 295.3±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-013  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  2824
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-018  atm-m3/mole
   Group Method:   1.94E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.063E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -15.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0968
   Biowin2 (Non-Linear Model)     :   0.8768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3804  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9470
   Biowin6 (MITI Non-Linear Model):   0.7414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3790
 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):  7.56E-009 Pa (5.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  397 
       Octanol/air (Koa) model:  1.14E+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 =  42.3579 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+014  hours   (1.031E+013 days)
    Half-Life from Model Lake : 2.698E+015  hours   (1.124E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.28e-006       6.06         1000       
   Water     31.5            208          1000       
   Soil      68.4            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 399 hr

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