ChemSpider 2D Image | Nicocodeine | C24H24N2O4

Nicocodeine

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID4576411
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5a,6a)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol 3-Pyridinecarboxylate (Ester)
(5α,6α)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl nicotinate [ACD/IUPAC Name]
(5α,6α)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl pyridine-3-carboxylate
(5α,6α)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl-nicotinat [German] [ACD/IUPAC Name]
1249
222-990-5 [EINECS]
3688-66-2 [RN]
3-Pyridinecarboxylic acid, (5α,6α)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-yl ester [ACD/Index Name]
6-Nicotinoylcodeine
DYX391P13E
More...

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

BRN 0633524 [DBID]
DEA No. 9309 [DBID]
RC 146 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.62
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 10.01
ACD/KOC (pH 7.4): 128.55
Polar Surface Area: 61 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 296.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-008 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):  194.9
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5039
   Biowin2 (Non-Linear Model)     :   0.6972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2884
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4868
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  1.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0344 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.721E+005
      Log Koc:  5.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.199E+011  hours   (3.833E+010 days)
    Half-Life from Model Lake : 1.004E+013  hours   (4.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.12e-007       0.603        1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr




                    

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