ChemSpider 2D Image | Beraprost | C24H30O5

Beraprost

  • Molecular FormulaC24H30O5
  • Average mass398.492 Da
  • Monoisotopic mass398.209320 Da
  • ChemSpider ID5293169
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:



Featured data source



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

(±)-(1R,2R,3aS,8bS)-2,3,3a,8b-Tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyric acid
(±)-2,3,3a,8b-Tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butanoic Acid
1H-Benzo[b]cyclopenta[d]furan-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-, (1R,2R,3aS,8bS)- [ACD/Index Name]
4-{(1R,2R,3aS,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-in-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butansäure [German] [ACD/IUPAC Name]
4-{(1R,2R,3aS,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoic acid [ACD/IUPAC Name]
4-{(1R,2R,3aS,8bS)-2-Hydroxy-1-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoic acid
88430-50-6 [RN]
Acide 4-{(1R,2R,3aS,8bS)-2-hydroxy-1-[(1E,3S)-3-hydroxy-4-méthyl-1-octén-6-yn-1-yl]-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoïque [French] [ACD/IUPAC Name]
Befaprost
More...

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

ML 1229 [DBID]
ML-1229 [DBID]
D02720 [DBID]
MDL 201229 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 193.1±23.6 °C
Index of Refraction: 1.625
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 22.95
ACD/KOC (pH 5.5): 192.91
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 87 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 317.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-015  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  0.5752
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6435 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 :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.494E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1892
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3016
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4154
 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):  1.33E-010 Pa (9.99E-013 mm Hg)
  Log Koa (Koawin est  ): 17.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  1.91E+005 
   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 = 149.7819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 157.3819 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.857 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.003000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.003000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.115 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 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    :  389.8
      Log Koc:  2.591 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.386E+011  hours   (2.244E+010 days)
    Half-Life from Model Lake : 5.876E+012  hours   (2.448E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0297          0.947        1000       
   Water     15.8            360          1000       
   Soil      71.4            720          1000       
   Sediment  12.8            3.24e+003    0          
     Persistence Time: 715 hr




                    

Click to predict properties on the Chemicalize site






Advertisement