ChemSpider 2D Image | (5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(propylamino)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid | C19H33NO5

(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(propylamino)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid

  • Molecular FormulaC19H33NO5
  • Average mass355.469 Da
  • Monoisotopic mass355.235870 Da
  • ChemSpider ID4943864

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(propylamino)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(propylamino)-1-buten-1-yl]cyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-4-(propylamino)-1-buten-1-yl]cyclopentyl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-4-(propylamino)-1-butén-1-yl]cyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
(1R-(1α(Z),2β(1E,3R*),3α,5α))-7-(3,5-Dihydroxy-2-(3-hydroxy-4-(propylamino)-1-butenyl)cyclopentyl)-5-heptenoic acid
(5Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E)-3-HYDROXY-4-(PROPYLAMINO)BUT-1-EN-1-YL]CYCLOPENTYL]HEPT-5-ENOIC ACID
143134-34-3 [RN]
17-Aza-pgf2α
17-Azaprostaglandin F2α
5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(propylamino)-1-butenyl)cyclopentyl)-, (1R-(1α(Z),2β(1E,3R*),3α,5α))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 297.8±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 299.6±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-017  (Modified Grain method)
    Subcooled liquid VP: 1.65E-013 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):  476.8
       log Kow used: -1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5585e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.643E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2810
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2826  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7424
   Biowin6 (MITI Non-Linear Model):   0.2469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2786
 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):  2.2E-011 Pa (1.65E-013 mm Hg)
  Log Koa (Koawin est  ): 12.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  2.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5903 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 245.7903 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.522 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    :  87.11
      Log Koc:  1.940 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.749E+012  hours   (2.396E+011 days)
    Half-Life from Model Lake : 6.272E+013  hours   (2.613E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.049           0.542        1000       
   Water     38.4            208          1000       
   Soil      61.4            416          1000       
   Sediment  0.0665          1.87e+003    0          
     Persistence Time: 301 hr

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