ChemSpider 2D Image | (5alpha,17S)-17-Allyl-3,14-dihydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium | C20H24NO4

(5α,17S)-17-Allyl-3,14-dihydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium

  • Molecular FormulaC20H24NO4
  • Average mass342.408 Da
  • Monoisotopic mass342.169983 Da
  • ChemSpider ID4883425

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5α,17S)-17-Allyl-3,14-dihydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium [ACD/IUPAC Name]
(5α,17S)-17-Allyl-3,14-dihydroxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium [German] [ACD/IUPAC Name]
(5α,17S)-17-Allyl-3,14-dihydroxy-17-méthyl-6-oxo-4,5-époxymorphinane-17-ium [French] [ACD/IUPAC Name]
Morphinan-17-ium, 4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-17-(2-propen-1-yl)-, (5α,17S)- [ACD/Index Name]
(1S,4S,5R,13R,17S)-10,17-dihydroxy-4-methyl-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-4-ium
(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM
NLX
N-METHYLNALOXONIUM

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

LI7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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: -3.56
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-017  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  2.376e+005
       log Kow used: -1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -23.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5259
   Biowin2 (Non-Linear Model)     :   0.1172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9192  (months      )
   Biowin4 (Primary Survey Model) :   3.0729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3295
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3912
 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):  4.57E-012 Pa (3.43E-014 mm Hg)
  Log Koa (Koawin est  ): 21.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+005 
       Octanol/air (Koa) model:  1.55E+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 = 233.1740 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1069
      Log Koc:  3.029 

 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+022  hours   (7.34E+020 days)
    Half-Life from Model Lake : 1.922E+023  hours   (8.007E+021 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       3.48e-011       1.05         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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