ChemSpider 2D Image | α-Naloxol | C19H23NO4

α-Naloxol

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID4590928
  • defined stereocentres - 5 of 5 defined stereocentres


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(5α,6α)-17-Allyl-4,5-epoxymorphinan-3,6,14-triol [ACD/IUPAC Name]
(5α,6α)-17-Allyl-4,5-epoxymorphinan-3,6,14-triol [German] [ACD/IUPAC Name]
(5α,6α)-17-Allyl-4,5-époxymorphinane-3,6,14-triol [French] [ACD/IUPAC Name]
(5α,6α)-4,5-Epoxy-17-(2-propenyl)morphinan-3,6,14-triol
(6?)-6-naloxol
20410-95-1 [RN]
6α-Hydroxynaloxone
6α-Naloxol
FLW43Q2H9L
Morphinan-3,6,14-triol, 4,5-epoxy-17-(2-propen-1-yl)-, (5α,6α)- [ACD/Index Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      6-Alpha Naloxol(Alpha-Naloxol) is an opioid antagonist closely related to naloxone; a human metabolite of naloxone.; IC50 value:; Target: opioid antagonist; When responding over the entire 30 min operant session was examined, naloxone was only 5-fold more potent than 6-alpha-naloxol in suppressing operant responding under Morphine Na?ve conditions, but this increased to a 65-fold potency difference after Single or Repeat Morphine pretreatment. MedChem Express HY-12799
      GPCR/G protein MedChem Express HY-12799
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-12799
      Opioid Receptor MedChem Express HY-12799

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 275.8±30.1 °C
Index of Refraction: 1.701
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 93.45
Polar Surface Area: 73 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 229.2±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  2.202e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15241 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 :   7.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -15.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4787
   Biowin2 (Non-Linear Model)     :   0.0768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8756  (months      )
   Biowin4 (Primary Survey Model) :   2.9553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3481
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3847
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  3.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.8684 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.344 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.4
      Log Koc:  2.698 

 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:  7.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+014  hours   (6.09E+012 days)
    Half-Life from Model Lake : 1.595E+015  hours   (6.644E+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       1.3e-007        0.815        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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