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Search term: MF = 'C_{14}H_{13}N'
ChemSpider 2D Image | 6,7-dihydro-5H-dibenz(c,e)azepine | C14H13N

6,7-dihydro-5H-dibenz(c,e)azepine

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID73245

More details:

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

5H-Dibenz[c,e]azepine, 6,7-dihydro- [ACD/Index Name]
6,7-dihydro-5H-dibenz(c,e)azepine
6,7-dihydro-5h-dibenz[c,e]azepine
6,7-Dihydro-5H-dibenzo[c,e]azepin [German] [ACD/IUPAC Name]
6,7-Dihydro-5H-dibenzo[c,e]azepine [ACD/IUPAC Name]
6,7-Dihydro-5H-dibenzo[c,e]azépine [French] [ACD/IUPAC Name]
6672-69-1 [RN]
9-azatricyclo[9.4.0.0²,?]pentadeca-1(15),2,4,6,11,13-hexaene
3,4,5,6-Dibenzohomopiperidine
5H-Dibenz(c,e)azepine, 6,7-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0152364 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 361.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 186.8±14.7 °C
Index of Refraction: 1.603
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.23
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 4.13
ACD/KOC (pH 7.4): 39.38
Polar Surface Area: 12 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 179.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  62.17
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.7934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2353
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 9.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6261 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 1.797 (BCF = 62.68)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+004  hours   (901.9 days)
    Half-Life from Model Lake : 2.363E+005  hours   (9844 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  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       0.2             2.9          1000       
   Water     22.4            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.591           3.24e+003    0          
     Persistence Time: 528 hr

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