ChemSpider 2D Image | 3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol | C19H23NO4

3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID547235

More details:

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

3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol [ACD/IUPAC Name]
3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol [German] [ACD/IUPAC Name]
3,6-Diméthoxy-17-méthyl-5,6,8,14-tétradéhydromorphinane-4,7-diol [French] [ACD/IUPAC Name]
Morphinan-4,7-diol, 5,6,8,14-tetradehydro-3,6-dimethoxy-17-methyl- [ACD/Index Name]
salutaridinol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 277.7±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 57.27
Polar Surface Area: 62 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 246.8±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-009 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):  2.186e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -14.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3153
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0790  (months      )
   Biowin4 (Primary Survey Model) :   3.0990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1757
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2983
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 15.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 397.2385 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.387 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.081249 E-17 cm3/molecule-sec
      Half-Life =     0.088 Days (at 7E11 mol/cm3)
      Half-Life =      2.103 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  882.8
      Log Koc:  2.946 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+013  hours   (1.144E+012 days)
    Half-Life from Model Lake : 2.995E+014  hours   (1.248E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.53e-008       0.494        1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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