ChemSpider 2D Image | Naltrexone | C20H23NO4

Naltrexone

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID4514524
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,5R,13R,17S)-4-(Cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-on
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
(1S,5R,13R,17S)-4-(cyclopropylméthyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadéca-7(18),8,10-trién-14-one
(5a)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one
(5α)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5α)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5α)-17-(Cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
16590-41-3 [RN]
240-649-9 [EINECS]
240-723-0 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UM 792 [DBID]
AIDS000183 [DBID]
AIDS-000183 [DBID]
BRN 3596648 [DBID]
C07253 [DBID]
CCRIS 3506 [DBID]
HSDB 6750 [DBID]
Prestwick0_000116 [DBID]
Prestwick1_000116 [DBID]
SPBio_002071 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 65.86
Polar Surface Area: 70 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 230.9±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) =  1.39
    Log Kow (Exper. database match) =  1.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-011  (Modified Grain method)
    MP  (exp database):  168-170 deg C
    Subcooled liquid VP: 9.54E-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):  1630
       log Kow used: 1.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16488 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 :   4.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.792E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (exp database)
  Log Kaw used:  -16.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3211
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2899
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9288
 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):  1.27E-007 Pa (9.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.7357 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.133 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1756
      Log Koc:  3.244 

 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 = 0.778 (BCF = 6.003)
       log Kow used: 1.92 (expkow database)

 Volatilization from Water:
    Henry LC:  4.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+015  hours   (1.068E+014 days)
    Half-Life from Model Lake : 2.797E+016  hours   (1.165E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.04e-009       0.938        1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr




                    

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