ChemSpider 2D Image | Diacetylnalorphine | C23H25NO5

Diacetylnalorphine

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID16736941
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5a,6a)-17-Allyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl Diacetate
(5α,6α)-17-(prop-2-en-1-yl)-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl diacetate
(5α,6α)-17-Allyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl diacetate [ACD/IUPAC Name]
(5α,6α)-17-Allyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (5α,6α)-17-allyl-7,8-didéhydro-4,5-époxymorphinane-3,6-diyle [French] [ACD/IUPAC Name]
Diacetylnalorphine [BAN] [Wiki]
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-(2-propen-1-yl)-, diacetate (ester), (5α,6α)- [ACD/Index Name]
O3,O6-Diacetyl-N-allyl-normorphin
2748-74-5 [RN]
nalorphine, diacetyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.97
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 23.51
ACD/KOC (pH 7.4): 299.55
Polar Surface Area: 65 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 301.2±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-008  (Modified Grain method)
    Subcooled liquid VP: 8.08E-007 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):  192.2
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1706
   Biowin2 (Non-Linear Model)     :   0.1373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   3.2825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4069
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3366
 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):  0.000108 Pa (8.08E-007 mm Hg)
  Log Koa (Koawin est  ): 11.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 585.7100 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.148 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   337.274994 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.893 Min
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2253
      Log Koc:  3.353 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.255E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.579  days   
  Kb Half-Life at pH 7:     355.787  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.313 (BCF = 20.54)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+007  hours   (6.156E+005 days)
    Half-Life from Model Lake : 1.612E+008  hours   (6.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000708        0.0688       1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2e+003 hr




                    

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