ChemSpider 2D Image | Desocodeine | C18H23NO2

Desocodeine

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID4591151

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5α)-3-Methoxy-17-methyl-4,5-epoxymorphinan [ACD/IUPAC Name]
(5α)-3-Methoxy-17-methyl-4,5-epoxymorphinan [German] [ACD/IUPAC Name]
(5α)-3-Méthoxy-17-méthyl-4,5-époxymorphinane [French] [ACD/IUPAC Name]
3990-01-0 [RN]
Desocodeine
Dihydrodeoxycodeine
Morphinan, 4,5-epoxy-3-methoxy-17-methyl-, (5α)- [ACD/Index Name]
(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Codeine, 6-deoxydihydro- (7CI,8CI)
Deoxydihydrocodeine D
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 150.1±17.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.24
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 3.99
    ACD/KOC (pH 7.4): 37.19
    Polar Surface Area: 22 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 231.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-006  (Modified Grain method)
    Subcooled liquid VP: 4.96E-005 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):  392.9
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7727 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.192E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -7.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5410
   Biowin2 (Non-Linear Model)     :   0.5209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9105  (months      )
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1705
 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):  0.00661 Pa (4.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000454 
       Octanol/air (Koa) model:  0.00273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3934 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+004
      Log Koc:  4.416 

 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 = 1.633 (BCF = 42.96)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.191E+005  hours   (1.746E+004 days)
    Half-Life from Model Lake : 4.572E+006  hours   (1.905E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0095          1.4          1000       
   Water     11.8            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.317           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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