ChemSpider 2D Image | Dipropanoylmorphine | C23H27NO5

Dipropanoylmorphine

  • Molecular FormulaC23H27NO5
  • Average mass397.464 Da
  • Monoisotopic mass397.188934 Da
  • ChemSpider ID145387
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(5α,6α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipropanoate [ACD/IUPAC Name]
(5α,6α)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl-dipropanoat [German] [ACD/IUPAC Name]
Dipropanoate de (5α,6α)-17-méthyl-7,8-didéhydro-4,5-époxymorphinane-3,6-diyle [French] [ACD/IUPAC Name]
Dipropanoylmorphine [Wiki]
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, dipropanoate (ester), (5α,6α)- [ACD/Index Name]
(5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diyl dipropionate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.39
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 13.91
ACD/KOC (pH 7.4): 164.29
Polar Surface Area: 65 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 306.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  136.6
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75819 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 :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.973E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7041
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0013  (months      )
   Biowin4 (Primary Survey Model) :   3.2993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5575
   Biowin6 (MITI Non-Linear Model):   0.1063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7799
 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):  7.53E-005 Pa (5.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  2.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4161 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.681E+004
      Log Koc:  4.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.690E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.097  days   
  Kb Half-Life at pH 7:     140.973  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.441 (BCF = 27.59)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.595E+008  hours   (2.748E+007 days)
    Half-Life from Model Lake : 7.194E+009  hours   (2.998E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.71e-005       0.615        1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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