ChemSpider 2D Image | 3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-5-oxocyclopentyl}propanoic acid | C16H24O5

3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-5-oxocyclopentyl}propanoic acid

  • Molecular FormulaC16H24O5
  • Average mass296.359 Da
  • Monoisotopic mass296.162384 Da
  • ChemSpider ID4943482
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-5-oxocyclopentyl}propanoic acid [ACD/IUPAC Name]
3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-5-oxocyclopentyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(1R,2R,3R)-3-hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadién-1-yl]-5-oxocyclopentyl}propanoïque [French] [ACD/IUPAC Name]
Cyclopentanepropanoic acid, 3-hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-5-oxo-, (1R,2R,3R)- [ACD/Index Name]
105450-12-2 [RN]
7,11-Dhkpa
7,11-Dihydroxy-5-ketotetranorprosta-9,13-dienoic acid
Cyclopentanepropanoicacid, 3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxo-, [1R-[1a,2b(1E,3S*,5Z),3a]]- (9CI)
δ-17-Tetranor-PGE1
δ-17-Tetranorprostaglandin E1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 271.3±26.6 °C
Index of Refraction: 1.586
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.57
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 240.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 5.92E-010 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):  1510
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61418 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 :   5.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -12.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1119
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5046  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3115  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6808
   Biowin6 (MITI Non-Linear Model):   0.3884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1415
 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):  7.89E-008 Pa (5.92E-010 mm Hg)
  Log Koa (Koawin est  ): 14.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38 
       Octanol/air (Koa) model:  42.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3059 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 173.5059 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.740 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): 0.999 (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: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+011  hours   (8.333E+009 days)
    Half-Life from Model Lake : 2.182E+012  hours   (9.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000314        0.64         1000       
   Water     26.6            208          1000       
   Soil      73.3            416          1000       
   Sediment  0.0605          1.87e+003    0          
     Persistence Time: 421 hr




                    

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