ChemSpider 2D Image | Methyl (10alpha,13E,15S)-10,15-dihydroxy-9-oxoprost-13-en-1-oate | C21H36O5

Methyl (10α,13E,15S)-10,15-dihydroxy-9-oxoprost-13-en-1-oate

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID4947570

  • 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

(10α,13E,15S)-10,15-Dihydroxy-9-oxoprost-13-én-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (10α,13E,15S)-10,15-dihydroxy-9-oxoprost-13-en-1-oate [ACD/IUPAC Name]
Methyl-(10α,13E,15S)-10,15-dihydroxy-9-oxoprost-13-en-1-oat [German] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 10,15-dihydroxy-9-oxo-, methyl ester, (10α,13E,15S)- [ACD/Index Name]
Prost-13-en-1-oic acid, 10,15-dihydroxy-9-oxo-, methyl ester, (10α,13E,15S)-(±)-
11-Deoxy-10-hydroxyprostaglandin E1 methyl ester
64318-57-6 [RN]
METHYL 7-[(1R,3S,5R)-3-HYDROXY-5-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-2-OXOCYCLOPENTYL]HEPTANOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.0±6.0 kJ/mol
Flash Point: 165.9±23.6 °C
Index of Refraction: 1.527
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.91
ACD/KOC (pH 5.5): 1379.84
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.91
ACD/KOC (pH 7.4): 1379.84
Polar Surface Area: 84 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 338.6±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  0.291
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4749 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 :   2.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1790
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1208  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9133
   Biowin6 (MITI Non-Linear Model):   0.7882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3500
 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):  3.89E-008 Pa (2.92E-010 mm Hg)
  Log Koa (Koawin est  ): 10.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.1 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5343 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.1343 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.245 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    :  46.68
      Log Koc:  1.669 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.625E+004  hours   (1927 days)
    Half-Life from Model Lake : 5.048E+005  hours   (2.103E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0928          1.18         1000       
   Water     18.5            360          1000       
   Soil      62.9            720          1000       
   Sediment  18.5            3.24e+003    0          
     Persistence Time: 574 hr

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