ChemSpider 2D Image | Hydroxycodeinone | C18H19NO4

Hydroxycodeinone

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID8102454
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5α)-14-Hydroxy-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5α)-14-Hydroxy-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5α)-14-Hydroxy-3-méthoxy-17-méthyl-7,8-didéhydro-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
(5α)-7,8-Didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one
14-Hydroxycodeinone
208-085-8 [EINECS]
508-54-3 [RN]
5a-7,8-Didehydro-4,5a-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one
Hydroxycodeinone
Morphinan-6-one, 7,8-didehydro-4,5-epoxy-14-hydroxy-3-methoxy-17-methyl-, (5α)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91138F771G [DBID]
UNII:91138F771G [DBID]
UNII-91138F771G [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 512.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.6±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 83.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.02
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 33.05
    Polar Surface Area: 59 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 218.7±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) =  0.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  430.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.15E-011  (Modified Grain method)
        MP  (exp database):  275 dec deg C
        Subcooled liquid VP: 2.36E-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):  2.458e+004
           log Kow used: 0.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  617.88 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ketones
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.09E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.961E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.74  (KowWin est)
      Log Kaw used:  -14.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.091
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3506
       Biowin2 (Non-Linear Model)     :   0.0766
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6141  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8643  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3768
       Biowin6 (MITI Non-Linear Model):   0.0655
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7231
     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):  3.15E-006 Pa (2.36E-008 mm Hg)
      Log Koa (Koawin est  ): 15.091
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.953 
           Octanol/air (Koa) model:  303 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.972 
           Mackay model           :  0.987 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 279.0052 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.602 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  114.9
          Log Koc:  2.060 
    
     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: 0.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.508E+012  hours   (3.962E+011 days)
        Half-Life from Model Lake : 1.037E+014  hours   (4.322E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       5.87e-007       0.915        1000       
       Water     50              4.32e+003    1000       
       Soil      49.9            8.64e+003    1000       
       Sediment  0.104           3.89e+004    0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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