ChemSpider 2D Image | (13E,15R)-15-Hydroxy-N-[2-(4-morpholinyl)ethyl]-9-oxoprost-13-en-1-amide | C26H46N2O4

(13E,15R)-15-Hydroxy-N-[2-(4-morpholinyl)ethyl]-9-oxoprost-13-en-1-amide

  • Molecular FormulaC26H46N2O4
  • Average mass450.654 Da
  • Monoisotopic mass450.345764 Da
  • ChemSpider ID17464568

  • 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,15R)-15-Hydroxy-N-[2-(4-morpholinyl)ethyl]-9-oxoprost-13-en-1-amid [German] [ACD/IUPAC Name]
(13E,15R)-15-Hydroxy-N-[2-(4-morpholinyl)ethyl]-9-oxoprost-13-en-1-amide [ACD/IUPAC Name]
(13E,15R)-15-Hydroxy-N-[2-(4-morpholinyl)éthyl]-9-oxoprost-13-én-1-amide [French] [ACD/IUPAC Name]
Prost-13-en-1-amide, 15-hydroxy-N-[2-(4-morpholinyl)ethyl]-9-oxo-, (13E,15R)- [ACD/Index Name]
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-morpholin-4-ylethyl)heptanamide
956925-99-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 638.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.0±6.0 kJ/mol
    Flash Point: 340.0±31.5 °C
    Index of Refraction: 1.527
    Molar Refractivity: 130.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 12.01
    ACD/KOC (pH 5.5): 102.46
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 124.03
    ACD/KOC (pH 7.4): 1057.77
    Polar Surface Area: 79 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 425.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-016  (Modified Grain method)
    Subcooled liquid VP: 8.93E-014 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):  1.873
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -17.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4645
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3919
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3625
 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):  1.19E-011 Pa (8.93E-014 mm Hg)
  Log Koa (Koawin est  ): 20.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+005 
       Octanol/air (Koa) model:  1.5E+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 = 257.0054 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.6053 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.965 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.104 Min (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 =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (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    :  3776
      Log Koc:  3.577 

 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 = 1.912 (BCF = 81.57)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.263E+016  hours   (5.263E+014 days)
    Half-Life from Model Lake : 1.378E+017  hours   (5.741E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.32e-005       0.679        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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