ChemSpider 2D Image | 3697 | C21H24N2

3697

  • Molecular FormulaC21H24N2
  • Average mass304.429 Da
  • Monoisotopic mass304.193939 Da
  • ChemSpider ID84098

More details:






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

10,11-Dihydro-5-(3-quinuclidinyl)-5H-dibenz(b,f)azepine
10,11-Dihydro-5-(3-quinuelidinyl)-5H-dibenz[b,f]azepine
250-780-3 [EINECS]
29O61HFF4L
31721-17-2 [RN]
3697
5-(1-Azabicyclo[2.2.2]oct-3-yl)-10,11-dihydro-5H-dibenz[b,f]azepine
5-(1-Azabicyclo[2.2.2]oct-3-yl)-10,11-dihydro-5H-dibenzo[b,f]azepin [German] [ACD/IUPAC Name]
5-(1-Azabicyclo[2.2.2]oct-3-yl)-10,11-dihydro-5H-dibenzo[b,f]azepine [ACD/IUPAC Name]
5-(1-Azabicyclo[2.2.2]oct-3-yl)-10,11-dihydro-5H-dibenzo[b,f]azépine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LM 208 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 201.7±16.3 °C
Index of Refraction: 1.668
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 5.03
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 40.17
Polar Surface Area: 6 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 254.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 3.87E-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):  0.1453
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -6.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3014
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8671  (months      )
   Biowin4 (Primary Survey Model) :   2.6954  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2854
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8418
 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):  0.000516 Pa (3.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.0816 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.098 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.574E+005
      Log Koc:  5.411 

 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 = 3.627 (BCF = 4237)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+005  hours   (1.23E+004 days)
    Half-Life from Model Lake : 3.221E+006  hours   (1.342E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00653         0.936        1000       
   Water     4.1             1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 3.74e+003 hr




                    

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