ChemSpider 2D Image | Nalmexone | C21H25NO4

Nalmexone

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID4514525
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5a)-4,5-Epoxy-3,14-dihydroxy-17-(3-methyl-2-butenyl)morphinan-6-one
(5α)-3,14-Dihydroxy-17-(3-methyl-2-buten-1-yl)-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5α)-3,14-Dihydroxy-17-(3-methyl-2-buten-1-yl)-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5α)-3,14-Dihydroxy-17-(3-méthyl-2-butén-1-yl)-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
(5α)-3,14-Dihydroxy-17-(3-methylbut-2-en-1-yl)-4,5-epoxymorphinan-6-one
16676-26-9 [RN]
16676-27-0 [RN]
2443
4,5α-Epoxy-3,14-dihydroxy-N-(3-methyl-2-butenyl)-6-morphinanon
AIB278UKIG
More...

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

UM 592 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.7±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.57
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 10.28
ACD/KOC (pH 7.4): 154.58
Polar Surface Area: 70 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 258.4±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  1377
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11300 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 :   1.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3144
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6356  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9609
 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):  6.31E-008 Pa (4.73E-010 mm Hg)
  Log Koa (Koawin est  ): 18.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.6 
       Octanol/air (Koa) model:  3.7E+005 
   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 = 358.7812 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.465 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  2656
      Log Koc:  3.424 

 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 = 0.768 (BCF = 5.861)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.362E+014  hours   (3.484E+013 days)
    Half-Life from Model Lake : 9.122E+015  hours   (3.801E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  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       1.65e-008       0.338        1000       
   Water     25.9            4.32e+003    1000       
   Soil      74              8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.78e+003 hr




                    

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