ChemSpider 2D Image | 4-Hydroxy-3,6-dimethoxy-17-methyl-7-oxo-5,6,8,14-tetradehydromorphinan-17-ium | C19H22NO4

4-Hydroxy-3,6-dimethoxy-17-methyl-7-oxo-5,6,8,14-tetradehydromorphinan-17-ium

  • Molecular FormulaC19H22NO4
  • Average mass328.382 Da
  • Monoisotopic mass328.154327 Da
  • ChemSpider ID10034621

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Hydroxy-3,6-dimethoxy-17-methyl-7-oxo-5,6,8,14-tetradehydromorphinan-17-ium [ACD/IUPAC Name]
4-Hydroxy-3,6-dimethoxy-17-methyl-7-oxo-5,6,8,14-tetradehydromorphinan-17-ium [German] [ACD/IUPAC Name]
4-Hydroxy-3,6-diméthoxy-17-méthyl-7-oxo-5,6,8,14-tétradéhydromorphinane-17-ium [French] [ACD/IUPAC Name]
Morphinan-17-ium, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-7-oxo- [ACD/Index Name]

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

ZINC00308444 [DBID]

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

Density:
Boiling Point: 532.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 17.37
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.50
ACD/KOC (pH 7.4): 179.42
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  1.303e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4141.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.554E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -13.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1644
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9010  (months      )
   Biowin4 (Primary Survey Model) :   2.9503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1259
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8624
 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):  1.16E-005 Pa (8.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  67.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.3930 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.575 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1650
      Log Koc:  3.217 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+012  hours   (5.429E+010 days)
    Half-Life from Model Lake : 1.421E+013  hours   (5.923E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.2e-007        0.92         1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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