(5Z)-7-{(1R,2R,3R,5R)-5-Chloro-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxycyclopentyl}-5-heptenoic acid

Molecular FormulaC₂₁H₃₃ClO₄
Average mass384.937 Da
Monoisotopic mass384.206726 Da
ChemSpider ID4943486

- Double-bond stereo
- 5 of 5 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

(5Z)-7-{(1R,2R,3R,5R)-5-Chlor-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxycyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]

(5Z)-7-{(1R,2R,3R,5R)-5-Chloro-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxycyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]

5-Heptenoic acid, 7-[(1R,2R,3R,5R)-5-chloro-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxycyclopentyl]-, (5Z)- [ACD/Index Name]

Acide (5Z)-7-{(1R,2R,3R,5R)-5-chloro-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propén-1-yl]-3-hydroxycyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]

(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid

105595-17-3 [RN]

5-Heptenoic acid, 7-(5-chloro-2-(3-cyclohexyl-3-hydroxy-1-propenyl)-3-hydroxycyclopentyl)-, (1R-(1α(Z),2β(1E,3S*),3α,5β))-

5-Heptenoic acid,7-[(1R,2R,3R,5R)-5-chloro-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxycyclopentyl]-,(5Z)-

9-Deoxy-9-chloro-16,17,18,19,20-pentanor-15-cyclohexyl-pgf2α

ZK-110 841

More...

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

ZK 110841 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	553.9±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization:	95.9±6.0 kJ/mol
Flash Point:	288.8±30.1 °C
Index of Refraction:	1.552
Molar Refractivity:	104.4±0.4 cm³
#H bond acceptors:	4
#H bond donors:	3
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	3.52
ACD/LogD (pH 5.5):	2.86
ACD/BCF (pH 5.5):	55.72
ACD/KOC (pH 5.5):	363.76
ACD/LogD (pH 7.4):	1.06
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	5.82
Polar Surface Area:	78 Å²
Polarizability:	41.4±0.5 10^-24cm³
Surface Tension:	50.3±5.0 dyne/cm
Molar Volume:	326.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.35E-011 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):  0.06382
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.572E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -9.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8430
   Biowin2 (Non-Linear Model)     :   0.1928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8599  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4238
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 15.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  798 
   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 = 147.3069 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 162.5069 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.871 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.790 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    :  296.9
      Log Koc:  2.473 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+008  hours   (5.664E+006 days)
    Half-Life from Model Lake : 1.483E+009  hours   (6.179E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0312          0.658        1000       
   Water     7.23            360          1000       
   Soil      36.5            720          1000       
   Sediment  56.3            3.24e+003    0          
     Persistence Time: 975 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

(5Z)-7-{(1R,2R,3R,5R)-5-Chloro-2-[(1E,3S)-3-cyclohexyl-3-hydroxy-1-propen-1-yl]-3-hydroxycyclopentyl}-5-heptenoic acid

More details:

Search ChemSpider:

Search Google: