Methyl 5-{(4R,5R)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1-phenyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl}pentanoate

Molecular FormulaC₂₇H₃₇NO₄
Average mass439.587 Da
Monoisotopic mass439.272247 Da
ChemSpider ID4943933

- Double-bond stereo
- 3 of 3 defined stereocentres

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Names and Synonyms
Database ID(s)

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

5-{(4R,5R)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octén-1-yl]-1-phényl-1,4,5,6-tétrahydrocyclopenta[b]pyrrol-2-yl}pentanoate de méthyle [French] [ACD/IUPAC Name]

Cyclopenta[b]pyrrole-2-pentanoic acid, 1,4,5,6-tetrahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1-phenyl-, methyl ester, (4R,5R)- [ACD/Index Name]

Methyl 5-{(4R,5R)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1-phenyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl}pentanoate [ACD/IUPAC Name]

Methyl-5-{(4R,5R)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1-phenyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl}pentanoat [German] [ACD/IUPAC Name]

6,9-Deepoxy-6,9-(phenylimino)-δ(6,8)pgi1 methyl ester

6,9-Deepoxy-6,9-(phenylimino)-δ(6,8)prostaglandin I1 methyl ester

79672-87-0 [RN]

Cyclopenta(b)pyrrole-2-pentanoic acid, 1,4,5,6-tetrahydro-5-hydroxy-4-(3-hydroxy-1-octenyl)-1-phenyl-, methyl ester, (4R-(4α(1E,3S*),5β))-

METHYL 5-[(4R,5R)-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-1-PHENYL-4H,5H,6H-CYCLOPENTA[B]PYRROL-2-YL]PENTANOATE

U 56,467

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

U 56467 [DBID]

U-56467 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	577.7±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	91.0±3.0 kJ/mol
Flash Point:	303.2±30.1 °C
Index of Refraction:	1.566
Molar Refractivity:	126.9±0.5 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	13
#Rule of 5 Violations:	1

ACD/LogP:	5.55
ACD/LogD (pH 5.5):	5.37
ACD/BCF (pH 5.5):	7109.88
ACD/KOC (pH 5.5):	19895.47
ACD/LogD (pH 7.4):	5.37
ACD/BCF (pH 7.4):	7109.88
ACD/KOC (pH 7.4):	19895.47
Polar Surface Area:	72 Å²
Polarizability:	50.3±0.5 10^-24cm³
Surface Tension:	41.7±7.0 dyne/cm
Molar Volume:	388.7±7.0 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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-015  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.003647
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027397 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 :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4304
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7837  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3194
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0257
 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):  5.92E-011 Pa (4.44E-013 mm Hg)
  Log Koa (Koawin est  ): 19.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+004 
       Octanol/air (Koa) model:  1.64E+007 
   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 = 283.9725 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 291.5725 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.119 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.412 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (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    :  3.479E+004
      Log Koc:  4.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.268 (BCF = 185.6)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.485E+011  hours   (3.119E+010 days)
    Half-Life from Model Lake : 8.166E+012  hours   (3.402E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0166          0.633        1000       
   Water     4.45            360          1000       
   Soil      34.9            720          1000       
   Sediment  60.6            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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Methyl 5-{(4R,5R)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-1-phenyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl}pentanoate

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