ChemSpider 2D Image | ONO-AE-248 | C22H36O5

ONO-AE-248

  • Molecular FormulaC22H36O5
  • Average mass380.518 Da
  • Monoisotopic mass380.256287 Da
  • ChemSpider ID4470748

  • 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,11α,13E,15S)-11,15-Dimethoxy-9-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,11α,13E,15S)-11,15-Dimethoxy-9-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z,11α,13E,15S)-11,15-diméthoxy-9-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
ONO-AE-248
Prosta-5,13-dien-1-oic acid, 11,15-dimethoxy-9-oxo-, (5Z,11α,13E,15S)- [ACD/Index Name]
(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
11,15-O-dimethyl-PGE2
211230-67-0 [RN]
ONO-AE 248

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

Density: 1.0±0.1 g/cm3
Boiling Point: 513.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 85.8±6.0 kJ/mol
Flash Point: 167.8±23.6 °C
Index of Refraction: 1.499
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 56.00
ACD/KOC (pH 5.5): 363.60
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.80
Polar Surface Area: 73 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 363.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 7.44E-008 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):  1.413
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.376 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0596
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9117  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6937
 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):  9.92E-006 Pa (7.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.4039 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 201.6039 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.637 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.4
      Log Koc:  2.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.138E+008  hours   (2.974E+007 days)
    Half-Life from Model Lake : 7.787E+009  hours   (3.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000436        0.598        1000       
   Water     14.8            360          1000       
   Soil      79.4            720          1000       
   Sediment  5.78            3.24e+003    0          
     Persistence Time: 823 hr

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