ChemSpider 2D Image | (5alpha,6Z)-17-Methyl-6-[(4-nitrophenyl)hydrazono]-4,5-epoxymorphinan-3,14-diol | C23H24N4O5

(5α,6Z)-17-Methyl-6-[(4-nitrophenyl)hydrazono]-4,5-epoxymorphinan-3,14-diol

  • Molecular FormulaC23H24N4O5
  • Average mass436.461 Da
  • Monoisotopic mass436.174683 Da
  • ChemSpider ID7851283

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5α,6Z)-17-Methyl-6-[(4-nitrophenyl)hydrazono]-4,5-epoxymorphinan-3,14-diol [ACD/IUPAC Name]
(5α,6Z)-17-Methyl-6-[(4-nitrophenyl)hydrazono]-4,5-epoxymorphinan-3,14-diol [German] [ACD/IUPAC Name]
(5α,6Z)-17-Méthyl-6-[(4-nitrophényl)hydrazono]-4,5-époxymorphinane-3,14-diol [French] [ACD/IUPAC Name]
Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-methyl-, 2-(4-nitrophenyl)hydrazone, (5α,6Z)- [ACD/Index Name]
101365-17-7 [RN]
Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-methyl-, (4-nitrophenyl)hydrazone, (5α)-
Oxymorphone 4-nitrophenylhydrazone
Oxypnph

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

Density: 1.6±0.1 g/cm3
Boiling Point: 663.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 355.1±34.3 °C
Index of Refraction: 1.785
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.12
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 17.95
ACD/KOC (pH 7.4): 191.88
Polar Surface Area: 123 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 73.9±7.0 dyne/cm
Molar Volume: 267.9±7.0 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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-015  (Modified Grain method)
    Subcooled liquid VP: 4.85E-013 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):  11.63
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.197E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -20.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0360
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5630  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3663
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0377
 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):  6.47E-011 Pa (4.85E-013 mm Hg)
  Log Koa (Koawin est  ): 22.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+004 
       Octanol/air (Koa) model:  1.87E+010 
   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 = 265.0658 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.054 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    :  6.925E+004
      Log Koc:  4.840 

 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 = 0.926 (BCF = 8.428)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+019  hours   (1.234E+018 days)
    Half-Life from Model Lake : 3.231E+020  hours   (1.346E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       5.28e-010       0.968        1000       
   Water     20.4            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.32e+003 hr

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