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ChemSpider 2D Image | 17-Azatetracyclo[7.6.2.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene | C16H15N

17-Azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

  • Molecular FormulaC16H15N
  • Average mass221.297 Da
  • Monoisotopic mass221.120453 Da
  • ChemSpider ID8395601

More details:

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

10,5-(Iminomethano)-5H-dibenzo[a,d]cycloheptene, 10,11-dihydro- [ACD/Index Name]
17-Azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
17-Azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
17-Azatétracyclo[7.6.2.02,7.010,15]heptadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
(+)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene
17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 180.3±14.7 °C
Index of Refraction: 1.621
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 43.87
Polar Surface Area: 12 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 196.3±3.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00013 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):  59.39
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.766E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9054
   Biowin2 (Non-Linear Model)     :   0.8938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0973
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0401
 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):  0.0173 Pa (0.00013 mm Hg)
  Log Koa (Koawin est  ): 9.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00621 
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8079 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.225E+004
      Log Koc:  4.859 

 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 = 1.693 (BCF = 49.33)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.389E+004  hours   (1412 days)
    Half-Life from Model Lake : 3.699E+005  hours   (1.541E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0999          4.77         1000       
   Water     15.7            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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