ChemSpider 2D Image | 6?-oxycodol | C18H23NO4

6?-oxycodol

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID4514458
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5α,6α)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol [German] [ACD/IUPAC Name]
(5α,6α)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol [ACD/IUPAC Name]
(5α,6α)-3-Méthoxy-17-méthyl-4,5-époxymorphinane-6,14-diol [French] [ACD/IUPAC Name]
6?-oxycodol
7183-69-9 [RN]
Morphinan-6,14-diol, 4,5-epoxy-3-methoxy-17-methyl-, (5α,6α)- [ACD/Index Name]
14-HYDROXYDIHYDROCODEINE
4,5-α-Epoxy-3-methoxy-17-methylmorphinan-6-α,14-diol
6α-Oxycodol
6-α-Oxycodol
More...

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

75CDM1Q08M [DBID]
RAM-318 [DBID]
UNII:75CDM1Q08M [DBID]
UNII-75CDM1Q08M [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 501.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 257.1±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 35.84
Polar Surface Area: 62 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 226.4±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 7.91E-009 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):  4.541e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2786.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -12.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5005
   Biowin2 (Non-Linear Model)     :   0.2737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7876  (months      )
   Biowin4 (Primary Survey Model) :   3.0101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4477
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2519
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  4.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.9079 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.47
      Log Koc:  1.789 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+011  hours   (1.38E+010 days)
    Half-Life from Model Lake : 3.612E+012  hours   (1.505E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.94e-006       1.03         1000       
   Water     47.7            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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