ChemSpider 2D Image | (15R,16S,18R)-15-Ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0~4,12~.0~5,10~.0~16,18~]icosa-4(12),5,7,9-tetraene | C19H24N2O

(15R,16S,18R)-15-Ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID399177

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(15R,16S,18R)-15-Ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraen [German] [ACD/IUPAC Name]
(15R,16S,18R)-15-Ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene [ACD/IUPAC Name]
(15R,16S,18R)-15-Éthyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tétraène [French] [ACD/IUPAC Name]
2H-3,13-Methanooxireno[9,10]azacycloundecino[5,4-b]indole, 13-ethyl-1a,4,5,10,11,12,13,13a-octahydro-, (1aR,13R,13aS)- [ACD/Index Name]
(1aR,13S,13aS)-13-Ethyl-1a,4,5,10,11,12,13,13a-octahydro-2H-3,13-methanooxireno[9,10]azacycloundecin
15266-46-3 [RN]
2H-3,13-Methanooxireno(9,10)azacycloundecino(5,4-b)indole, 13-ethyl-1a,4,5,10,11,12,13,13a-octahydro-, (1aR,13S,13aS)-
2H-3,13-Methanooxireno[9,10]azacycloundecino[5,4-b]indole, 13-ethyl-1a,4,5,10,11,12,13,13a-octahydro-, (1aR,13S,13aS)- [ACD/Index Name]
2H-3,13-METHANOOXIRENO[9,10]AZACYCLOUNDECINO[5,4-B]INDOLE,13-ETHYL-1A,4,5,10,11,12,13,13A-OCTAHYDRO-,(1AR,13S,13AS)-
Conoflorine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003034 [DBID]
AIDS-003034 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.5±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.37
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 18.27
ACD/KOC (pH 7.4): 121.70
Polar Surface Area: 32 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 241.1±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  223
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-013  atm-m3/mole
   Group Method:   5.60E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.993E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -10.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0208
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9188  (months      )
   Biowin4 (Primary Survey Model) :   2.8318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1103
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9103
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 13.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.7950 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.285E+004
      Log Koc:  4.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.369E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.605  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.797 (BCF = 62.69)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.521E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.932E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       7.31e-006       1.05         1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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