ChemSpider 2D Image | (5alpha,6alpha,9alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol | C17H19NO3


  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID5760
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5α,6α,9α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol [ACD/IUPAC Name]
(5α,6α,9α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol [German] [ACD/IUPAC Name]
(5α,6α,9α)-17-Méthyl-7,8-didéhydro-4,5-époxymorphinane-3,6-diol [French] [ACD/IUPAC Name]
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5α,6α,9α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 476.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.8±28.7 °C
Index of Refraction: 1.719
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.43
Polar Surface Area: 53 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 197.6±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) =  0.72
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Avdeef,A et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    MP  (exp database):  254 deg C
    Subcooled liquid VP: 5.88E-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):  2.642e+004
       log Kow used: 0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  149 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  6.45e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  200 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8735.8 mg/L
    Wat Sol (Exper. database match) =  149.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  64500.00
       Exper. Ref:  MERCK INDEX (1996)
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  MERCK INDEX (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (exp database)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.4657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.1723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8030
 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):  7.84E-006 Pa (5.88E-008 mm Hg)
  Log Koa (Koawin est  ): 15.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.6100 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.104 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2968
      Log Koc:  3.473 

 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: 0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.436E+012  hours   (3.098E+011 days)
    Half-Life from Model Lake : 8.112E+013  hours   (3.38E+012 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       2.34e-007       0.569        1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr


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