ChemSpider 2D Image | (1S,5S,13S,14R,15R,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-diol | C17H19NO4

(1S,5S,13S,14R,15R,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-diol

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID4590756
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,5S,13S,14R,15R,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-diol [German] [ACD/IUPAC Name]
(1S,5S,13S,14R,15R,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-diol [ACD/IUPAC Name]
(1S,5S,13S,14R,15R,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-diol [French] [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-, (1S,4aS,9aS,10R,10aR,11aS,11bR)- [ACD/Index Name]
77632-94-1 [RN]
Morphinan-3,6-diol, 4,5-7,8-diepoxy-17-methyl-, (5α,6α,7β,8β)-
Morphine-7,8-oxide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.740
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.55
Polar Surface Area: 65 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 192.9±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.04E-008 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):  7.301e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.204E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -17.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1410  (months      )
   Biowin4 (Primary Survey Model) :   3.1395  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2958
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8343
 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):  4.05E-006 Pa (3.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  5.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5221 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.9
      Log Koc:  2.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.304E-003  L/mol-sec
  Ka Half-Life at pH 7:     168.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.464E+015  hours   (2.277E+014 days)
    Half-Life from Model Lake : 5.961E+016  hours   (2.484E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       7.75e-011       1.21         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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