ChemSpider 2D Image | Dezocine | C16H23NO

Dezocine

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID2297867
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(-)-[5R-(5a,11a,13S*)]-13-Amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-5,11-methanobenzocyclodecen-3-ol
(-)-13b-Amino-5,6,7,8,9,10,11a,12-octahydro-5a-methyl-5,11-methanobenzocyclodecen-3-ol
(-)-13β-Amino-5,6,7,8,9,10,11α,12-octahydro-5α-methyl-5,11-methanobenzocyclodecen-3-ol
(1R,9S,15S)-15-Amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1R,9S,15S)-15-Amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
(1R,9S,15S)-15-Amino-1-méthyltricyclo[7.5.1.02,7]pentadéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
(5R,11S,13S)-13-amino-5-methyl-5,6,7,8,9,10,11,12-octahydro-5,11-methanobenzo[10]annulen-3-ol
3906
5,11-Methanobenzocyclodecen-3-ol, 13-amino-5,6,7,8,9,10,11,12-octahydro-5-methyl-, (5R,11S,13S)- [ACD/Index Name]
53648-55-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WY 16225 [DBID]
Wy-16225 [DBID]
  • Miscellaneous
    • Safety:

      N02AX03 Wikidata Q1109018
    • Chemical Class:

      (7<stereo>S</stereo>,8<stereo>S</stereo>)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patien ts already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. ChEBI CHEBI:4474

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 191.3±27.9 °C
Index of Refraction: 1.568
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.99
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 46 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 226.7±3.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7.85E-007 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):  17.77
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.947 mg/L

 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 :   6.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.884E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.5072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4064
   Biowin6 (MITI Non-Linear Model):   0.1021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1294
 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):  0.000105 Pa (7.85E-007 mm Hg)
  Log Koa (Koawin est  ): 10.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.00435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.1772 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.784 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2193
      Log Koc:  3.341 

 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 = 2.140 (BCF = 138)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+005  hours   (5645 days)
    Half-Life from Model Lake : 1.478E+006  hours   (6.158E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0278          0.869        1000       
   Water     16              900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.82            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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