ChemSpider 2D Image | Methyl 7-{(1S,2S,3S)-3-hydroxy-2-[(1Z,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-4,5-heptadienoate | C23H28O6

Methyl 7-{(1S,2S,3S)-3-hydroxy-2-[(1Z,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-4,5-heptadienoate

  • Molecular FormulaC23H28O6
  • Average mass400.465 Da
  • Monoisotopic mass400.188599 Da
  • ChemSpider ID4940006

  • 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

4,5-Heptadienoic acid, 7-[(1S,2S,3S)-3-hydroxy-2-[(1Z,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl]-, methyl ester [ACD/Index Name]
7-{(1S,2S,3S)-3-Hydroxy-2-[(1Z,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]-5-oxocyclopentyl}-4,5-heptadiénoate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-{(1S,2S,3S)-3-hydroxy-2-[(1Z,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-4,5-heptadienoate [ACD/IUPAC Name]
Methyl-7-{(1S,2S,3S)-3-hydroxy-2-[(1Z,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-4,5-heptadienoat [German] [ACD/IUPAC Name]
4,5-Heptadienoic acid, 7-(3-hydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)-5-oxocyclopentyl)-, methyl ester
Enprostil [JAN] [USAN] [Wiki]
Enprostil [USAN:BAN:INN:JAN] [INN] [JAN] [USAN]
ENPROSTIL, L-
Enprostilo [Spanish]
Enprostilum [Latin]
More...

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

RS 84135 [DBID]
RS-84135 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 552.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 185.7±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.50
ACD/KOC (pH 5.5): 258.83
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.50
ACD/KOC (pH 7.4): 258.83
Polar Surface Area: 93 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 333.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-014  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  8.792
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3154
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8176  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7700
   Biowin6 (MITI Non-Linear Model):   0.4441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3634
 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):  7.32E-010 Pa (5.49E-012 mm Hg)
  Log Koa (Koawin est  ): 15.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+003 
       Octanol/air (Koa) model:  1.06E+003 
   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 = 184.6707 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 192.2707 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.633750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.633751 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.017 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.333 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    :  36.91
      Log Koc:  1.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.145E-002  L/mol-sec
  Kb Half-Life at pH 8:     155.913  days   
  Kb Half-Life at pH 7:       4.269  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.939 (BCF = 8.695)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+011  hours   (9.281E+009 days)
    Half-Life from Model Lake :  2.43E+012  hours   (1.013E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0077          0.823        1000       
   Water     14.3            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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