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ChemSpider 2D Image | Methyl (5Z,15S,16S)-15-hydroxy-16-methyl-9-oxoprost-5-en-13-yn-1-oate | C22H34O4

Methyl (5Z,15S,16S)-15-hydroxy-16-methyl-9-oxoprost-5-en-13-yn-1-oate

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID4944248
  • 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

(5Z,15S,16S)-15-Hydroxy-16-méthyl-9-oxoprost-5-én-13-yn-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (5Z,15S,16S)-15-hydroxy-16-methyl-9-oxoprost-5-en-13-yn-1-oate [ACD/IUPAC Name]
Methyl-(5Z,15S,16S)-15-hydroxy-16-methyl-9-oxoprost-5-en-13-in-1-oat [German] [ACD/IUPAC Name]
Prost-5-en-13-yn-1-oic acid, 15-hydroxy-16-methyl-9-oxo-, methyl ester, (5Z,15S,16S)- [ACD/Index Name]
(5Z,15S,16S)-15-Hydroxy-16-methyl-9-oxoprost-5-en-13-yn-1-oic acid methyl ester
11-Deoxy-13,14-didehydro-16(S)-methylprostaglandin E2 methyl ester
89648-76-0 [RN]
METHYL (5Z)-7-[(1R,2S)-2-[(3S,4S)-3-HYDROXY-4-METHYLOCT-1-YN-1-YL]-5-OXOCYCLOPENTYL]HEPT-5-ENOATE

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

Fce 20700 [DBID]
FCE-20700 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 161.4±22.2 °C
Index of Refraction: 1.506
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.10
ACD/KOC (pH 5.5): 3214.69
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.09
ACD/KOC (pH 7.4): 3214.68
Polar Surface Area: 64 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 347.5±5.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.32E-009 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):  1.208
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7719 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0231
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5788
   Biowin6 (MITI Non-Linear Model):   0.3730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2656
 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):  5.76E-007 Pa (4.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6981 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.2981 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.033 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1543
      Log Koc:  3.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.037 (BCF = 1088)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.641E+007  hours   (3.601E+006 days)
    Half-Life from Model Lake : 9.427E+008  hours   (3.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0325          1.08         1000       
   Water     15.6            360          1000       
   Soil      71.4            720          1000       
   Sediment  12.9            3.24e+003    0          
     Persistence Time: 721 hr




                    

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