ChemSpider 2D Image | Pimilprost | C23H40O5

Pimilprost

  • Molecular FormulaC23H40O5
  • Average mass396.561 Da
  • Monoisotopic mass396.287567 Da
  • ChemSpider ID4445340

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(+)-Methyl (2-((2R,3aS,4R,5R,6aS)-5-Hydroxy-4-((1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl)octahydro-2-pentalenyl)ethoxy)acetate
(+)-Methyl (2-((2R,3aS,4R,5R,6aS)-octahydro-5-hydroxy-4-((1E,3S,5S)-3-hydroxy-5-methyl-1-nonenyl)-2-pentalenyl)ethoxy)acetate
(2-{(2R,3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S,5S)-3-hydroxy-5-méthyl-1-nonén-1-yl]octahydro-2-pentalényl}éthoxy)acétate de méthyle [French] [ACD/IUPAC Name]
(2R-(2a,3aa,4a(1E,3S*,5S*),5b,6aa))-(2-(Octahydro-5-hydroxy-4-(3-hydroxy-5-methyl-1-nonenyl)-2-pentalenyl)ethoxy)acetic Acid Methyl Ester
139403-31-9 [RN]
Acetic acid, 2-[2-[(2R,3aS,4R,5R,6aS)-octahydro-5-hydroxy-4-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-2-pentalenyl]ethoxy]-, methyl ester [ACD/Index Name]
Methyl (2-{(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]octahydro-2-pentalenyl}ethoxy)acetate [ACD/IUPAC Name]
Methyl (2-{(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5S)-3-hydroxy-5-methylnon-1-en-1-yl]octahydropentalen-2-yl}ethoxy)acetate
Methyl 2-[2-[(2R,3aS,4R,5R,6aS)-octahydro-5-hydroxy-4-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-2-pentalenyl]ethoxy]acetate
Methyl-(2-{(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]octahydro-2-pentalenyl}ethoxy)acetat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7248 [DBID]
D01188 [DBID]
SM 10902 [DBID]
SM-10902 [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: 505.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 162.4±18.1 °C
Index of Refraction: 1.528
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1560.54
ACD/KOC (pH 5.5): 6719.60
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1560.54
ACD/KOC (pH 7.4): 6719.60
Polar Surface Area: 76 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 366.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.46E-010 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):  0.2678
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7024 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 :   7.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.8916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0726  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.1692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0002
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.95E-008 Pa (4.46E-010 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.4 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1355 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.7355 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.244 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.159 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    :  143.7
      Log Koc:  2.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.348E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.950  days   
  Kb Half-Life at pH 7:      59.495  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.978 (BCF = 950.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+006  hours   (6.719E+004 days)
    Half-Life from Model Lake : 1.759E+007  hours   (7.33E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0941          1.14         1000       
   Water     19.8            360          1000       
   Soil      66              720          1000       
   Sediment  14.1            3.24e+003    0          
     Persistence Time: 547 hr

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