ChemSpider 2D Image | 6beta-naltrexol | C20H25NO4

6β-naltrexol

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID4588965

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6β-naltrexol [Wiki]
(5α,6β)-17-(Cyclopropylmethyl)-4,5-epoxymorphinan-3,6,14-triol [ACD/IUPAC Name]
(5α,6β)-17-(Cyclopropylmethyl)-4,5-epoxymorphinan-3,6,14-triol [German] [ACD/IUPAC Name]
(5α,6β)-17-(Cyclopropylméthyl)-4,5-époxymorphinane-3,6,14-triol [French] [ACD/IUPAC Name]
49625-89-0 [RN]
6?-naltrexol
6β-Hydroxynaltrexone
b-Naltrexol
β-Naltrexol
J0W963M37T
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 557.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 291.0±30.1 °C
    Index of Refraction: 1.719
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 3.15
    ACD/KOC (pH 7.4): 58.92
    Polar Surface Area: 73 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 80.1±5.0 dyne/cm
    Molar Volume: 231.9±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  7614
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7151.9 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 :   5.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -15.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.0638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8446  (months      )
   Biowin4 (Primary Survey Model) :   2.9351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3397
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3647
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 16.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  1.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.6949 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.534 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  939.3
      Log Koc:  2.973 

 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 = 0.164 (BCF = 1.458)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+014  hours   (7.917E+012 days)
    Half-Life from Model Lake : 2.073E+015  hours   (8.637E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.79e-007       0.918        1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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