ChemSpider 2D Image | Butaprost | C24H40O5

Butaprost

  • Molecular FormulaC24H40O5
  • Average mass408.571 Da
  • Monoisotopic mass408.287567 Da
  • ChemSpider ID4470572

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(11α,13E,16R)-11,16-Dihydroxy-9-oxo-17-propyl-17,20-cycloprost-13-én-1-oate de méthyle [French] [ACD/IUPAC Name]
(1R-(1a,2b(1E,4R*),3a))-3-Hydroxy-2-(4-hydroxy-4-(1-propylcyclobutyl)-1-butenyl)-5-oxocyclopentaneheptanoic Acid Methyl Ester
(1R,2R,3R)-3-Hydroxy-2-[(1E,4R)-4-hydroxy-4-(1-propylcyclobutyl)-1-butenyl]-5-oxo-cyclopentaneheptanoic acid methyl ester
(R)-Butaprost
17,20-Cycloprost-13-en-1-oic acid, 11,16-dihydroxy-9-oxo-17-propyl-, methyl ester, (11α,13E,16R)- [ACD/Index Name]
69648-38-0 [RN]
Bay q 4218
butaprost [Spanish] [INN]
butaprost [French] [INN]
Butaprost [BAN] [INN] [USAN]
More...

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

5927 [DBID]
TR 4979 [DBID]
B6309_SIGMA [DBID]
D03187 [DBID]
TR-4979 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 525.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±6.0 kJ/mol
    Flash Point: 168.4±23.6 °C
    Index of Refraction: 1.539
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 299.70
    ACD/KOC (pH 5.5): 2062.61
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 299.70
    ACD/KOC (pH 7.4): 2062.61
    Polar Surface Area: 84 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 369.7±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.08582
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9902 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -9.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.7934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8715
   Biowin6 (MITI Non-Linear Model):   0.6977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0525
 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):  3.85E-009 Pa (2.89E-011 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  779 
       Octanol/air (Koa) model:  191 
   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 = 111.4859 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 119.0859 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.078 Hrs (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 =     2.116 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    :  272.5
      Log Koc:  2.435 

 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 = 2.357 (BCF = 227.3)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+008  hours   (8.4E+006 days)
    Half-Life from Model Lake : 2.199E+009  hours   (9.164E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.0292          1.1          1000       
   Water     9.08            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  36.8            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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