ChemSpider 2D Image | PHOLCODINE | C23H30N2O4

PHOLCODINE

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID4470854
  • 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-17-methyl-3-[2-(4-morpholinyl)ethoxy]morphinan-6-ol
(5α,6α)-17-Methyl-3-[2-(4-morpholinyl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol [German] [ACD/IUPAC Name]
(5α,6α)-17-Methyl-3-[2-(4-morpholinyl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol [ACD/IUPAC Name]
(5α,6α)-17-Méthyl-3-[2-(4-morpholinyl)éthoxy]-7,8-didéhydro-4,5-époxymorphinane-6-ol [French] [ACD/IUPAC Name]
(5α,6α)-17-Methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol
208-102-9 [EINECS]
272
3-[2-(4-Morpholinyl)ethyl]morphine
509-67-1 [RN]
b-Morpholinylethylmorphine
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.2±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.45
Polar Surface Area: 54 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 297.1±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-011  (Modified Grain method)
    MP  (exp database):  91 deg C
    Subcooled liquid VP: 1.79E-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):  1.005e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L ( deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2938.2 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  MERCK (1989)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.165E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -16.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0932
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2181
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4659
 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):  2.39E-008 Pa (1.79E-010 mm Hg)
  Log Koa (Koawin est  ): 17.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  6.82E+004 
   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 = 420.7698 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.302 Min
   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    :  2233
      Log Koc:  3.349 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.417E+015  hours   (1.424E+014 days)
    Half-Life from Model Lake : 3.728E+016  hours   (1.553E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.9e-010        0.423        1000       
   Water     51.1            4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr




                    

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