Methyl (5Z)-7-{(2R)-2-[(1E,3R)-5-(3-chlorophenyl)-3-hydroxy-1-penten-4-yn-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoate

Molecular FormulaC₂₄H₂₉ClO₅
Average mass432.937 Da
Monoisotopic mass432.170349 Da
ChemSpider ID4940012

- Double-bond stereo
- 2 of 5 defined stereocentres

More details:

Names and Synonyms

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

(5Z)-7-{(2R)-2-[(1E,3R)-5-(3-Chlorophényl)-3-hydroxy-1-pentén-4-yn-1-yl]-3,5-dihydroxycyclopentyl}-5-hepténoate de méthyle [French] [ACD/IUPAC Name]

5-Heptenoic acid, 7-[(2R)-2-[(1E,3R)-5-(3-chlorophenyl)-3-hydroxy-1-penten-4-yn-1-yl]-3,5-dihydroxycyclopentyl]-, methyl ester, (5Z)- [ACD/Index Name]

Methyl (5Z)-7-{(2R)-2-[(1E,3R)-5-(3-chlorophenyl)-3-hydroxy-1-penten-4-yn-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoate [ACD/IUPAC Name]

Methyl-(5Z)-7-{(2R)-2-[(1E,3R)-5-(3-chlorphenyl)-3-hydroxy-1-penten-4-in-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoat [German] [ACD/IUPAC Name]

16,16,17,17-Tetradehydro-17-(3-chlorophenyl)-18,19,20-trinor-pgf2-α methyl ester

5-Heptenoic acid, 7-(2-(5-(3-chlorophenyl)-3-hydroxy-1-penten-4-ynyl)-3,5- dihydroxycyclopentyl)-, methyl ester, (1R-(1-α(Z),2-β(1E,3S*),3-α,5-α))-

5-HEPTENOIC ACID, 7-(2-(5-(3-CHLOROPHENYL)-3-HYDROXY-1-PENTEN-4-YNYL)-3,5-DIHYDR

73285-84-4 [RN]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	582.8±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	91.6±3.0 kJ/mol
Flash Point:	306.2±30.1 °C
Index of Refraction:	1.596
Molar Refractivity:	117.1±0.4 cm³
#H bond acceptors:	5
#H bond donors:	3
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	0

ACD/LogP:	3.95
ACD/LogD (pH 5.5):	3.55
ACD/BCF (pH 5.5):	296.06
ACD/KOC (pH 5.5):	2044.67
ACD/LogD (pH 7.4):	3.55
ACD/BCF (pH 7.4):	296.06
ACD/KOC (pH 7.4):	2044.63
Polar Surface Area:	87 Å²
Polarizability:	46.4±0.5 10^-24cm³
Surface Tension:	58.4±5.0 dyne/cm
Molar Volume:	344.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-016  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.2857
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0094
   Biowin2 (Non-Linear Model)     :   0.9071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5320
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2245
 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):  2.24E-011 Pa (1.68E-013 mm Hg)
  Log Koa (Koawin est  ): 14.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+005 
       Octanol/air (Koa) model:  195 
   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 = 170.2112 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 185.4111 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.754 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.035999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.035999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.056 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.687 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    :  8573
      Log Koc:  3.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.099 (BCF = 125.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+009  hours   (5.476E+007 days)
    Half-Life from Model Lake : 1.434E+010  hours   (5.974E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0241          0.621        1000       
   Water     15.2            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Methyl (5Z)-7-{(2R)-2-[(1E,3R)-5-(3-chlorophenyl)-3-hydroxy-1-penten-4-yn-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoate

More details:

Search ChemSpider:

Search Google: