ChemSpider 2D Image | eptaloprost | C24H34O5

eptaloprost

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID4940725
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

4-(((2E)-2-((3aS,4S,5R,6aS)-5-Hydroxy-4-((3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl)hexahydropentalen-2(1H)-ylidene)ethyl)oxy)butanoic Acid
4-({(2E)-2-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiin-1-yl]hexahydro-2(1H)-pentalenyliden]ethyl}oxy)butansäure [German] [ACD/IUPAC Name]
4-({(2E)-2-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)butanoic acid [ACD/IUPAC Name]
90693-76-8 [RN]
Acide 4-({(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-méthyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalénylidène]éthyl}oxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(2E)-2-[(3aS,4S,5R,6aS)-hexahydro-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]-2(1H)-pentalenylidene]ethyl]oxy]- [ACD/Index Name]
eptaloprost [INN]
eptaloprost [French] [INN]
eptaloprost [Spanish] [INN]
eptaloprostum [Latin] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 204.2±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 23.56
ACD/KOC (pH 5.5): 182.06
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 87 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 343.2±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  2.008
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -12.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5987
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9855  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4205
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 17.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  3.43E+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 = 186.7769 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.006001 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.372 Min
   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    :  93.25
      Log Koc:  1.970 

 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: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.535E+011  hours   (1.89E+010 days)
    Half-Life from Model Lake : 4.948E+012  hours   (2.062E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0182          0.436        1000       
   Water     18.8            360          1000       
   Soil      77.7            720          1000       
   Sediment  3.47            3.24e+003    0          
     Persistence Time: 626 hr




                    

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