ChemSpider 2D Image | Nicomorphine | C29H25N3O5

Nicomorphine

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID4515048
  • defined stereocentres - 5 of 5 defined stereocentres


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

(5a,6a)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol Di-3-Pyridinecarboxylate (Ester)
(5α,6α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dinicotinate [ACD/IUPAC Name]
(5α,6α)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipyridine-3-carboxylate
(5α,6α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl-dinicotinat [German] [ACD/IUPAC Name]
211-357-9 [EINECS]
3-Pyridinecarboxylic acid, (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diyl ester [ACD/Index Name]
639-48-5 [RN]
789
Dinicotinate de (5α,6α)-17-méthyl-7,8-didéhydro-4,5-époxymorphinane-3,6-diyle [French] [ACD/IUPAC Name]
Gevilan [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 9312 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.7±31.5 °C
Index of Refraction: 1.699
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.85
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 41.85
ACD/KOC (pH 7.4): 371.30
Polar Surface Area: 91 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 344.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  79.58
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2604 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 :   6.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.005E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -17.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3482
   Biowin2 (Non-Linear Model)     :   0.4339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3563  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1649
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1541
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 19.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  1.91E+007 
   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 = 230.1770 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.907E+006
      Log Koc:  6.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.106E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.083  days   
  Kb Half-Life at pH 7:       1.043  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.095 (BCF = 12.44)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+016  hours   (8.069E+014 days)
    Half-Life from Model Lake : 2.113E+017  hours   (8.803E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       1.41e-009       0.616        1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr




                    

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