ChemSpider 2D Image | 15(S)-15-Methyl prostaglandin | C22H38O5

15(S)-15-Methyl prostaglandin

  • Molecular FormulaC22H38O5
  • Average mass382.534 Da
  • Monoisotopic mass382.271912 Da
  • ChemSpider ID8152803
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(5Z,9α,11α,12ξ,13E,15S)-9,11,15-Trihydroxy-15-méthylprosta-5,13-dién-1-oate de méthyle [French] [ACD/IUPAC Name]
15(S)-15-Methyl prostaglandin
Methyl (5Z,9α,11α,12ξ,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate [ACD/IUPAC Name]
Methyl-(5Z,9α,11α,12ξ,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
MFCD00867792 [MDL number]
Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, methyl ester, (5Z,9α,11α,12ξ,13E,15S)- [ACD/Index Name]
15(S)-15-METHYLPROSTAGLANDINF2αMETHYLESTER
Carboprost Methyl [USAN]
methyl (5Z,9β,11β,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 162.2±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.85
ACD/KOC (pH 5.5): 2156.12
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.85
ACD/KOC (pH 7.4): 2156.12
Polar Surface Area: 87 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 348.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-013  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.3322
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.561 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 :   6.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9816
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7985
   Biowin6 (MITI Non-Linear Model):   0.4164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3344
 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):  6.87E-009 Pa (5.15E-011 mm Hg)
  Log Koa (Koawin est  ): 12.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  437 
       Octanol/air (Koa) model:  0.555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.9711 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.802 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1212
      Log Koc:  3.083 

 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 = 1.972 (BCF = 93.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+006  hours   (7.49E+004 days)
    Half-Life from Model Lake : 1.961E+007  hours   (8.171E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0795          0.946        1000       
   Water     20              360          1000       
   Soil      66.1            720          1000       
   Sediment  13.9            3.24e+003    0          
     Persistence Time: 542 hr




                    

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