ChemSpider 2D Image | (1S,5S,13S,14R,15S,17S,18R)-4-Methyl-12,16-dioxa-4-azahexacyclo[9.7.1.0~1,13~.0~5,18~.0~7,19~.0~15,17~]nonadeca-7(19),8,10-triene-10,14-diyl diacetate | C21H23NO6

(1S,5S,13S,14R,15S,17S,18R)-4-Methyl-12,16-dioxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.015,17]nonadeca-7(19),8,10-triene-10,14-diyl diacetate

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID4590755
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,5S,13S,14R,15S,17S,18R)-4-Methyl-12,16-dioxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.015,17]nonadeca-7(19),8,10-trien-10,14-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,5S,13S,14R,15S,17S,18R)-4-Methyl-12,16-dioxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.015,17]nonadeca-7(19),8,10-triene-10,14-diyl diacetate [ACD/IUPAC Name]
1,5-Methano-2H-benzofuro[3,2-e]oxireno[h]isoquinoline-8,10-diol, 1,3,4,9a,10,10a,11a,11b-octahydro-2-methyl-, diacetate (ester), (1S,4aS,9aS,10R,10aS,11aS,11bR)- [ACD/Index Name]
Diacétate de (1S,5S,13S,14R,15S,17S,18R)-4-méthyl-12,16-dioxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.015,17]nonadéca-7(19),8,10-triène-10,14-diyle [French] [ACD/IUPAC Name]
77632-95-2 [RN]
Diacetylmorphine 7,8-oxide
HEROIN 7,8-OXIDE
Heroin-7,8-oxide
Morphinan-3,6-diol, 4,5:7,8-diepoxy-17-methyl-, diacetate (ester), (5α,6α,7β,8β)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 67.07
Polar Surface Area: 78 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 268.8±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-006 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):  1.445e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3624
   Biowin2 (Non-Linear Model)     :   0.7585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0193  (months      )
   Biowin4 (Primary Survey Model) :   3.3070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5086
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.4561 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720.8
      Log Koc:  2.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.353E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.987  days   
  Kb Half-Life at pH 7:     149.870  days   

  Total Ka (acid-catalyzed) at 25 deg C :  2.761E-004  L/mol-sec
  Ka Half-Life at pH 7:     795.485  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.21E+011  hours   (3.421E+010 days)
    Half-Life from Model Lake : 8.957E+012  hours   (3.732E+011 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       2.95e-008       1.46         1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement