ChemSpider 2D Image | (5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl}-N-ethyl-5-heptenamide | C25H37NO4

(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl}-N-ethyl-5-heptenamide

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID10627838

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl}-N-ethyl-5-heptenamid [German] [ACD/IUPAC Name]
(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl}-N-ethyl-5-heptenamide [ACD/IUPAC Name]
(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-5-phényl-1-pentén-1-yl]cyclopentyl}-N-éthyl-5-hepténamide [French] [ACD/IUPAC Name]
5-Heptenamide, 7-[3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-, (5E)- [ACD/Index Name]
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)-N-ethylhept-5-enamide
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
1163135-92-9 [RN]
15(R)-17-phenyl trinor prostaglandin f2a lpha ethyl amide
155206-00-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 629.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 334.7±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 122.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.24
    ACD/KOC (pH 5.5): 463.61
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.24
    ACD/KOC (pH 7.4): 463.61
    Polar Surface Area: 90 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 362.8±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-018  (Modified Grain method)
    Subcooled liquid VP: 2.39E-015 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):  0.9948
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -12.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4188
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0600
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.19E-013 Pa (2.39E-015 mm Hg)
  Log Koa (Koawin est  ): 16.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+006 
       Octanol/air (Koa) model:  1.82E+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 = 164.3571 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.5571 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.715 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    :  2.307E+004
      Log Koc:  4.363 

 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 = 1.708 (BCF = 51.04)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+011  hours   (1.615E+010 days)
    Half-Life from Model Lake : 4.227E+012  hours   (1.761E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0263          0.631        1000       
   Water     16.9            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.72            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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