ChemSpider 2D Image | Methyl (2Z,5Z)-7-{(2R)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-2,5-heptadienoate | C23H29ClO6

Methyl (2Z,5Z)-7-{(2R)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-2,5-heptadienoate

  • Molecular FormulaC23H29ClO6
  • Average mass436.926 Da
  • Monoisotopic mass436.165253 Da
  • ChemSpider ID4939550
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres


More details:






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

(2Z,5Z)-7-{(2R)-2-[(1E,3R)-4-(3-Chlorophénoxy)-3-hydroxy-1-butén-1-yl]-3,5-dihydroxycyclopentyl}-2,5-heptadiénoate de méthyle [French] [ACD/IUPAC Name]
2,5-Heptadienoic acid, 7-[(2R)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, methyl ester, (2Z,5Z)- [ACD/Index Name]
Methyl (2Z,5Z)-7-{(2R)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-2,5-heptadienoate [ACD/IUPAC Name]
Methyl-(2Z,5Z)-7-{(2R)-2-[(1E,3R)-4-(3-chlorphenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-2,5-heptadienoat [German] [ACD/IUPAC Name]
16-(3-Chlorophenoxy)-17,18,19,20-tetranor-2,3-trans-didehydro-pgf2-α methyl ester
2,5-Heptadienoic acid, 7-(2-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,5- dihydroxycyclopentyl)-, methyl ester, (1R-(1-α(2E,5Z),2-β(1E,3R*),3-α,5-α))-
2,5-HEPTADIENOIC ACID, 7-(2-(4-(3-CHLOROPHENOXY)-3-HYDROXY-1-BUTENYL)-3,5-DIHYDR
delprostenate
Delprostenate [BAN:INN] [INN]
Delprostenato [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 2774 [DBID]
ONO 1052 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.22
ACD/KOC (pH 5.5): 859.50
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.22
ACD/KOC (pH 7.4): 859.50
Polar Surface Area: 96 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 340.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.6625
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.893E-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:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1394
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6783
   Biowin6 (MITI Non-Linear Model):   0.1248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2294
 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):  3.15E-011 Pa (2.36E-013 mm Hg)
  Log Koa (Koawin est  ): 15.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+004 
       Octanol/air (Koa) model:  271 
   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 = 183.9893 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 201.8493 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.636 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.035 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1950
      Log Koc:  3.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.747 (BCF = 55.79)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.275E+009  hours   (2.198E+008 days)
    Half-Life from Model Lake : 5.755E+010  hours   (2.398E+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       0.0248          0.594        1000       
   Water     16.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  4.16            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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