ChemSpider 2D Image | Methylnaltrexone | C21H26NO4

Methylnaltrexone

  • Molecular FormulaC21H26NO4
  • Average mass356.435 Da
  • Monoisotopic mass356.185638 Da
  • ChemSpider ID4514884
  • Charge - Charge

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(5α)-17-(Cyclopropylmethyl)-3,14-dihydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium [German] [ACD/IUPAC Name]
(5α)-17-(Cyclopropylmethyl)-3,14-dihydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium [ACD/IUPAC Name]
(5α)-17-(Cyclopropylméthyl)-3,14-dihydroxy-17-méthyl-6-oxo-4,5-époxymorphinane-17-ium [French] [ACD/IUPAC Name]
83387-25-1 [RN]
Methylnaltrexone [Wiki]
MNTX
Morphinan-17-ium, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-, (5α)- [ACD/Index Name]
N-Methylnaltrexone
Relistor [Trade name]
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0âµ,¹â·.0â·,¹â¸]octadeca-7,9,11(18)-trien-4-ium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MRZ-2663 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.57
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-017  (Modified Grain method)
    Subcooled liquid VP: 1.19E-014 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):  8.205e+004
       log Kow used: -1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.183 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -23.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.0981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8882  (months      )
   Biowin4 (Primary Survey Model) :   3.0527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3712
 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):  1.59E-012 Pa (1.19E-014 mm Hg)
  Log Koa (Koawin est  ): 22.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+006 
       Octanol/air (Koa) model:  5.43E+009 
   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 = 209.0005 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   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    :  2014
      Log Koc:  3.304 

 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: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+022  hours   (9.536E+020 days)
    Half-Life from Model Lake : 2.497E+023  hours   (1.04E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.17e-011       1.23         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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