ChemSpider 2D Image | Methyl (5E,7E,12alpha,14Z)-12-acetoxy-9-oxoprosta-5,7,10,14-tetraen-1-oate | C23H32O5

Methyl (5E,7E,12α,14Z)-12-acetoxy-9-oxoprosta-5,7,10,14-tetraen-1-oate

  • Molecular FormulaC23H32O5
  • Average mass388.497 Da
  • Monoisotopic mass388.224976 Da
  • ChemSpider ID9524688
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5E,7E,12α,14Z)-12-Acétoxy-9-oxoprosta-5,7,10,14-tétraén-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (5E,7E,12α,14Z)-12-acetoxy-9-oxoprosta-5,7,10,14-tetraen-1-oate [ACD/IUPAC Name]
Methyl-(5E,7E,12α,14Z)-12-acetoxy-9-oxoprosta-5,7,10,14-tetraen-1-oat [German] [ACD/IUPAC Name]
Prosta-5,7,10,14-tetraen-1-oic acid, 12-(acetyloxy)-9-oxo-, methyl ester, (5E,7E,12α,14Z)- [ACD/Index Name]
4-deacetoxylclavulone II
methyl (5E,7E,12α,14Z)-12-(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 214.0±30.2 °C
Index of Refraction: 1.515
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12633.20
ACD/KOC (pH 5.5): 30022.84
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12633.20
ACD/KOC (pH 7.4): 30022.84
Polar Surface Area: 70 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 363.8±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.27E-007 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):  0.02903
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022199 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8423
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8690
   Biowin6 (MITI Non-Linear Model):   0.7556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4095
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.7976 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.3976 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.893 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.848 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.439999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.439999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.492 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.081 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8094
      Log Koc:  3.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.626E-002  L/mol-sec
  Kb Half-Life at pH 8:     105.196  days   
  Kb Half-Life at pH 7:       2.880  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.893 (BCF = 781.9)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.106E+005  hours   (2.544E+004 days)
    Half-Life from Model Lake : 6.661E+006  hours   (2.776E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.00863         0.813        1000       
   Water     3.84            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  54.1            8.1e+003     0          
     Persistence Time: 2.77e+003 hr




                    

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