ChemSpider 2D Image | (15S,17R,19S)-6,8,16-Trioxa-1-azahexacyclo[13.3.2.0~3,11~.0~5,9~.0~12,17~.0~12,19~]icosa-3(11),4,9,13-tetraene | C16H15NO3

(15S,17R,19S)-6,8,16-Trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3(11),4,9,13-tetraene

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID164226

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(15S,17R,19S)-6,8,16-Trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3(11),4,9,13-tetraen [German] [ACD/IUPAC Name]
(15S,17R,19S)-6,8,16-Trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3(11),4,9,13-tetraene [ACD/IUPAC Name]
(15S,17R,19S)-6,8,16-Trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3(11),4,9,13-tétraène [French] [ACD/IUPAC Name]
3H,7H-3,6,12b-Ethanylylidene[1,3]dioxolo[4,5-h]pyrano[2,3-d][2]benzazepine, 4a,5-dihydro-, (3S,4aR,13S)- [ACD/Index Name]
6900-81-8 [RN]
Apohemanthamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 423.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 134.3±25.9 °C
Index of Refraction: 1.732
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 18.47
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 35.86
ACD/KOC (pH 7.4): 411.33
Polar Surface Area: 31 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 179.4±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  1.506e+005
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1380.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -10.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3331
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0594  (months      )
   Biowin4 (Primary Survey Model) :   3.0739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4964
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0083 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.2
      Log Koc:  2.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.125E+009  hours   (8.854E+007 days)
    Half-Life from Model Lake : 2.318E+010  hours   (9.659E+008 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       5.25e-006       1.89         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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