5-{(1S,2S,3aR,7aR)-2-Hydroxy-1-[(1E,3R)-3-hydroxy-4-methyl-4-phenoxy-1-penten-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}pentanoic acid

Molecular FormulaC₂₆H₃₆O₅
Average mass428.561 Da
Monoisotopic mass428.256287 Da
ChemSpider ID4943713

- Double-bond stereo
- 5 of 5 defined stereocentres

More details:

Names and Synonyms

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

1H-Indene-5-pentanoic acid, 2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-[(1E,3R)-3-hydroxy-4-methyl-4-phenoxy-1-penten-1-yl]-, (1S,2S,3aR,7aR)- [ACD/Index Name]

5-{(1S,2S,3aR,7aR)-2-Hydroxy-1-[(1E,3R)-3-hydroxy-4-methyl-4-phenoxy-1-penten-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}pentanoic acid [ACD/IUPAC Name]

5-{(1S,2S,3aR,7aR)-2-Hydroxy-1-[(1E,3R)-3-hydroxy-4-methyl-4-phenoxy-1-penten-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}pentansäure [German] [ACD/IUPAC Name]

Acide 5-{(1S,2S,3aR,7aR)-2-hydroxy-1-[(1E,3R)-3-hydroxy-4-méthyl-4-phénoxy-1-pentén-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-indén-5-yl}pentanoïque [French] [ACD/IUPAC Name]

130377-59-2 [RN]

1H-Indene-5-pentanoic acid, 2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxy-1-pentenyl)-, (1S-(1α(1E,3S*),2β,3aα,7aα))-

5-[(1S,2S,3AR,7AR)-2-HYDROXY-1-[(1E,3R)-3-HYDROXY-4-METHYL-4-PHENOXYPENT-1-EN-1-YL]-2,3,3A,6,7,7A-HEXAHYDRO-1H-INDEN-5-YL]PENTANOIC ACID

Homoisocarbacyclin

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:	600.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.9±3.0 kJ/mol
Flash Point:	197.7±25.0 °C
Index of Refraction:	1.593
Molar Refractivity:	122.9±0.3 cm³
#H bond acceptors:	5
#H bond donors:	3
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	4.36
ACD/LogD (pH 5.5):	3.68
ACD/BCF (pH 5.5):	236.34
ACD/KOC (pH 5.5):	1024.04
ACD/LogD (pH 7.4):	1.88
ACD/BCF (pH 7.4):	3.78
ACD/KOC (pH 7.4):	16.37
Polar Surface Area:	87 Å²
Polarizability:	48.7±0.5 10^-24cm³
Surface Tension:	53.5±3.0 dyne/cm
Molar Volume:	362.4±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.04771
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60494 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 :   9.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.175E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -11.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0097
   Biowin2 (Non-Linear Model)     :   0.8934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5199
   Biowin6 (MITI Non-Linear Model):   0.0797
 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):  5.76E-011 Pa (4.32E-013 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+004 
       Octanol/air (Koa) model:  4.93E+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 = 211.2655 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 218.8655 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.608 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.586 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 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    :  1091
      Log Koc:  3.038 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+010  hours   (5.472E+008 days)
    Half-Life from Model Lake : 1.433E+011  hours   (5.969E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00705         0.35         1000       
   Water     4.66            900          1000       
   Soil      37.8            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 2.33e+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

5-{(1S,2S,3aR,7aR)-2-Hydroxy-1-[(1E,3R)-3-hydroxy-4-methyl-4-phenoxy-1-penten-1-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl}pentanoic acid

More details:

Search ChemSpider:

Search Google: