ChemSpider 2D Image | levorphanol | C17H23NO

levorphanol

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID16736212

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-17-Methylmorphinan-3-ol
(-)-N-Methylmorphinan-3-ol
1,3,4,9,10,10a-Hexahydro-11-methyl-2H-10,4a-Iminoethanophenanthren-6-ol
17-Methylmorphinan-3-ol [ACD/IUPAC Name]
17-Methylmorphinan-3-ol [German] [ACD/IUPAC Name]
17-Méthylmorphinane-3-ol [French] [ACD/IUPAC Name]
201-002-6 [EINECS]
206-048-0 [EINECS]
27618J1N2X
77-07-6 [RN]
More...

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

28 [DBID]
91 [DBID]
Ro 1-5431 [DBID]
C08014 [DBID]
DEA No. 9220 [DBID]
DEA No. 9733 [DBID]
HSDB 3349 [DBID]
NU 2206 [DBID]
UC205_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Drug; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2914
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2397 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 125735; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 207.2±27.4 °C
Index of Refraction: 1.621
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 37.83
Polar Surface Area: 23 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 218.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  517
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4058
   Biowin2 (Non-Linear Model)     :   0.0423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1428  (months      )
   Biowin4 (Primary Survey Model) :   3.0047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3291
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6628 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.398E+005
      Log Koc:  5.145 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.385E+006  hours   (1.411E+005 days)
    Half-Life from Model Lake : 3.693E+007  hours   (1.539E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00133         1.24         1000       
   Water     9               1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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