ChemSpider 2D Image | Methylcodeine | C19H23NO3

Methylcodeine

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID4591079
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5α,6α)-3,6-Dimethoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan [ACD/IUPAC Name]
(5α,6α)-3,6-Dimethoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan [German] [ACD/IUPAC Name]
(5α,6α)-3,6-Diméthoxy-17-méthyl-7,8-didéhydro-4,5-époxymorphinane [French] [ACD/IUPAC Name]
220-674-1 [EINECS]
2859-16-7 [RN]
codeine methyl ether
Methylcodeine
Morphinan, 7,8-didehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5α,6α)-
Morphinan, 7,8-didehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-, (5α,6α)- [ACD/Index Name]
Morphinan, 7,8-didehydro-4,5α-epoxy-3,6α-dimethoxy-17-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15M9MY9A04 [DBID]
UNII:15M9MY9A04 [DBID]
UNII-15M9MY9A04 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 439.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 129.9±25.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 87.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 2.10
    ACD/KOC (pH 7.4): 34.83
    Polar Surface Area: 31 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 247.5±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) =  1.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  389.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  157.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.58E-007  (Modified Grain method)
        Subcooled liquid VP: 1.48E-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):  2144
           log Kow used: 1.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.848 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.43E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.266E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.98  (KowWin est)
      Log Kaw used:  -9.003  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.983
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1803
       Biowin2 (Non-Linear Model)     :   0.0231
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8399  (months      )
       Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2181
       Biowin6 (MITI Non-Linear Model):   0.0142
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2549
     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):  0.00197 Pa (1.48E-005 mm Hg)
      Log Koa (Koawin est  ): 10.983
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00152 
           Octanol/air (Koa) model:  0.0236 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0521 
           Mackay model           :  0.108 
           Octanol/air (Koa) model:  0.654 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 250.2646 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.513 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4535
          Log Koc:  3.657 
    
     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 = 0.821 (BCF = 6.629)
           log Kow used: 1.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.265E+007  hours   (1.777E+006 days)
        Half-Life from Model Lake : 4.653E+008  hours   (1.939E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.23  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.13  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       0.000187        0.588        1000       
       Water     23.6            1.44e+003    1000       
       Soil      76.3            2.88e+003    1000       
       Sediment  0.0912          1.3e+004     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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