ChemSpider 2D Image | codoxime | C20H24N2O5

codoxime

  • Molecular FormulaC20H24N2O5
  • Average mass372.415 Da
  • Monoisotopic mass372.168518 Da
  • ChemSpider ID7844721
  • 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

((((5a)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6-ylidene)amino)oxy)acetic Acid
({(E)-[(5α,6E)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6-yliden]amino}oxy)essigsäure [German] [ACD/IUPAC Name]
({(E)-[(5α,6E)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6-ylidene]amino}oxy)acetic acid [ACD/IUPAC Name]
({[(5α,6E)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6-ylidene]amino}oxy)acetic acid
7125-76-0 [RN]
Acetic acid, 2-[[[(5α,6E)-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ylidene]amino]oxy]- [ACD/Index Name]
Acide ({(E)-[(5α,6E)-3-méthoxy-17-méthyl-4,5-époxymorphinane-6-ylidène]amino}oxy)acétique [French] [ACD/IUPAC Name]
codoxime [USAN]
(((4,5α-Epoxy-3-methoxy-17-methylmorphinan-6-ylidene)amino)oxy)acetic acid
({[(1S,5R,13R,14E,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylidene]amino}oxy)acetic acid
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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: 564.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.0±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 245.0±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-013  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  994.3
       log Kow used: -1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2811 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -13.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5722
   Biowin2 (Non-Linear Model)     :   0.3754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0828  (months      )
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8377
 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):  7.8E-008 Pa (5.85E-010 mm Hg)
  Log Koa (Koawin est  ): 11.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  0.0562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6264 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.433E+004
      Log Koc:  4.156 

 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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.728E+011  hours   (1.97E+010 days)
    Half-Life from Model Lake : 5.157E+012  hours   (2.149E+011 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       0.000107        1.41         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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