ChemSpider 2D Image | (9alpha,13alpha)-14-Hydroxy-2,3,6,7-tetramethoxy-17-methyl-6,7-didehydromorphinan-8-one | C21H27NO6

(9α,13α)-14-Hydroxy-2,3,6,7-tetramethoxy-17-methyl-6,7-didehydromorphinan-8-one

  • Molecular FormulaC21H27NO6
  • Average mass389.442 Da
  • Monoisotopic mass389.183838 Da
  • ChemSpider ID13183424
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(9α,13α)-14-Hydroxy-2,3,6,7-tetramethoxy-17-methyl-6,7-didehydromorphinan-8-on [German] [ACD/IUPAC Name]
(9α,13α)-14-Hydroxy-2,3,6,7-tetramethoxy-17-methyl-6,7-didehydromorphinan-8-one [ACD/IUPAC Name]
(9α,13α)-14-Hydroxy-2,3,6,7-tétraméthoxy-17-méthyl-6,7-didéhydromorphinane-8-one [French] [ACD/IUPAC Name]
Morphinan-8-one, 6,7-didehydro-14-hydroxy-2,3,6,7-tetramethoxy-17-methyl-, (9α,13α)- [ACD/Index Name]
52038-19-4 [RN]
Tridictyophylline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 42.96
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.83
ACD/KOC (pH 7.4): 257.66
Polar Surface Area: 77 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 297.2±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-012  (Modified Grain method)
    Subcooled liquid VP: 5.47E-010 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):  1.59e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3804
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4286  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7350  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4887
 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):  7.29E-008 Pa (5.47E-010 mm Hg)
  Log Koa (Koawin est  ): 12.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.1 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.4252 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.525 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.549E+010  hours   (3.979E+009 days)
    Half-Life from Model Lake : 1.042E+012  hours   (4.34E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00023         0.389        1000       
   Water     52              4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr




                    

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