ChemSpider 2D Image | 6-Acetylmorphine | C19H21NO4

6-Acetylmorphine

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID16787785
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-[(5α,6α)-3,6-Dihydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl]ethanon [German] [ACD/IUPAC Name]
1-[(5α,6α)-3,6-Dihydroxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-yl]ethanone [ACD/IUPAC Name]
1-[(5α,6α)-3,6-Dihydroxy-17-méthyl-7,8-didéhydro-4,5-époxymorphinane-6-yl]éthanone [French] [ACD/IUPAC Name]
6-Acetylmorphine
6-Monoacetylmorphine
Ethanone, 1-[(5α,6α)-7,8-didehydro-4,5-epoxy-3,6-dihydroxy-17-methylmorphinan-6-yl]- [ACD/Index Name]
2784-73-8 [RN]
morphine, O6-acetyl-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.9±30.1 °C
Index of Refraction: 1.698
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.70
Polar Surface Area: 70 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 226.8±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  3.052e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2469.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -13.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3278
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7809
 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):  7.45E-007 Pa (5.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03 
       Octanol/air (Koa) model:  53.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.2332 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.383 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  791.2
      Log Koc:  2.898 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+012  hours   (1.155E+011 days)
    Half-Life from Model Lake : 3.025E+013  hours   (1.261E+012 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       6.69e-007       0.88         1000       
   Water     51.4            4.32e+003    1000       
   Soil      48.5            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr




                    

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