ChemSpider 2D Image | (13E,15S)-N-(2,3-Dimethoxybenzyl)-15-hydroxy-9-oxoprost-13-en-1-amide | C29H45NO5

(13E,15S)-N-(2,3-Dimethoxybenzyl)-15-hydroxy-9-oxoprost-13-en-1-amide

  • Molecular FormulaC29H45NO5
  • Average mass487.671 Da
  • Monoisotopic mass487.329773 Da
  • ChemSpider ID17463543
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(13E,15S)-N-(2,3-Dimethoxybenzyl)-15-hydroxy-9-oxoprost-13-en-1-amid [German] [ACD/IUPAC Name]
(13E,15S)-N-(2,3-Dimethoxybenzyl)-15-hydroxy-9-oxoprost-13-en-1-amide [ACD/IUPAC Name]
(13E,15S)-N-(2,3-Diméthoxybenzyl)-15-hydroxy-9-oxoprost-13-én-1-amide [French] [ACD/IUPAC Name]
Prost-13-en-1-amide, N-[(2,3-dimethoxyphenyl)methyl]-15-hydroxy-9-oxo-, (13E,15S)- [ACD/Index Name]
956156-13-1 [RN]
N-[(2,3-DIMETHOXYPHENYL)METHYL]-7-[(1R,2R)-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]-5-OXOCYCLOPENTYL]HEPTANAMIDE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 661.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 353.8±31.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 142.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6271.75
    ACD/KOC (pH 5.5): 18187.03
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6271.75
    ACD/KOC (pH 7.4): 18187.05
    Polar Surface Area: 85 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 452.8±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) =  5.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  643.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  279.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.45E-018  (Modified Grain method)
        Subcooled liquid VP: 6.15E-015 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):  0.01964
           log Kow used: 5.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.061762 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.16E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.088E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.43  (KowWin est)
      Log Kaw used:  -15.599  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.029
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2633
       Biowin2 (Non-Linear Model)     :   0.9969
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3868  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8801  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5476
       Biowin6 (MITI Non-Linear Model):   0.1940
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6991
     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):  8.2E-013 Pa (6.15E-015 mm Hg)
      Log Koa (Koawin est  ): 21.029
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.66E+006 
           Octanol/air (Koa) model:  2.62E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 152.5018 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 160.1018 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.842 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 =    13.000000 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    :  4.685E+004
          Log Koc:  4.671 
    
     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 = 1.834 (BCF = 68.26)
           log Kow used: 5.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.099E+014  hours   (8.746E+012 days)
        Half-Life from Model Lake :  2.29E+015  hours   (9.541E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.33  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.59  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       0.00655         0.937        1000       
       Water     6.37            900          1000       
       Soil      58.1            1.8e+003     1000       
       Sediment  35.6            8.1e+003     0          
         Persistence Time: 2.36e+003 hr
    
    
    
    
                        

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