ChemSpider 2D Image | 10,11-Dihydro-5H-dibenzo[b,f]azepin-3-amine | C14H14N2

10,11-Dihydro-5H-dibenzo[b,f]azepin-3-amine

  • Molecular FormulaC14H14N2
  • Average mass210.274 Da
  • Monoisotopic mass210.115692 Da
  • ChemSpider ID2111598

More details:

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

10,11-Dihydro-5H-dibenzo[b,f]azepin-3-amin [German] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[b,f]azepin-3-amine [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[b,f]azépin-3-amine [French] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[b,f]azepin-3-ylamine
10464-35-4 [RN]
5H-Dibenz[b,f]azepin-3-amine, 10,11-dihydro- [ACD/Index Name]
10,11-DIHYDRO-5H-DIBENZ[B,F]AZEPIN-3-AMINE
2-azatricyclo[9.4.0.0?,?]pentadeca-1(15),3,5,7,11,13-hexaen-5-amine
5H,10H,11H-dibenzo[b,f]azepine-3-ylamine
6,11-dihydro-5H-benzo[b][1]benzazepin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01947561 [DBID]
CBDivE_009042 [DBID]
ZINC03878697 [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: 386.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 221.1±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 44.88
    ACD/KOC (pH 5.5): 459.39
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.55
    ACD/KOC (pH 7.4): 752.84
    Polar Surface Area: 38 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 182.1±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-005 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):  4.088
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2893
   Biowin2 (Non-Linear Model)     :   0.0668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2827
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6311
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.0692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2976 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.018E+004
      Log Koc:  4.008 

 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 = 1.885 (BCF = 76.65)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.266E+006  hours   (1.778E+005 days)
    Half-Life from Model Lake : 4.654E+007  hours   (1.939E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00148         1.27         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.626           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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