ChemSpider 2D Image | (5Z)-7-{(1R,2S,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-1-nonyn-1-yl]cyclopentyl}-5-heptenoic acid | C21H34O5

(5Z)-7-{(1R,2S,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-1-nonyn-1-yl]cyclopentyl}-5-heptenoic acid

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID4956165
  • 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

(5Z)-7-{(1R,2S,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-1-nonin-1-yl]cyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{(1R,2S,3R,5S)-3,5-Dihydroxy-2-[(3S)-3-hydroxy-1-nonyn-1-yl]cyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
Acide (5Z)-7-{(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-1-nonyn-1-yl]cyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
(5Z)-7-[(1R,2S,3R,5S)-3,5-DIHYDROXY-2-[(3S)-3-HYDROXYNON-1-YN-1-YL]CYCLOPENTYL]HEPT-5-ENOIC ACID
20-Methyl-13,14-(didehydroprostaglandin) F2α
20-Methyl-13,14-didehydro-pgf2α
59476-66-3 [RN]
Prost-5-en-13-yn-1-oic acid, 9,11,15-trihydroxy-20-methyl-, (5Z,9α,11α,15S)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 317.6±26.6 °C
Index of Refraction: 1.544
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 18.34
ACD/KOC (pH 5.5): 164.05
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.62
Polar Surface Area: 98 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 321.0±5.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  4.512
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.256E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2304
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5321  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3620  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7627
   Biowin6 (MITI Non-Linear Model):   0.4141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9826
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 15.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  446 
   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 = 122.4744 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.0744 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.048 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.987 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.003000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.003000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.115 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    :  284.7
      Log Koc:  2.454 

 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: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.949E+009  hours   (3.312E+008 days)
    Half-Life from Model Lake : 8.672E+010  hours   (3.613E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.157           1.05         1000       
   Water     26              208          1000       
   Soil      71.6            416          1000       
   Sediment  2.22            1.87e+003    0          
     Persistence Time: 296 hr




                    

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