ChemSpider 2D Image | Benzazepine | C10H9N


  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID10610937

More details:

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

1H-1-Benzazepin [German] [ACD/IUPAC Name]
1H-1-Benzazepine [ACD/Index Name] [ACD/IUPAC Name]
1H-1-Benzazépine [French] [ACD/IUPAC Name]
Benzazepine [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 125.2±18.1 °C
Index of Refraction: 1.582
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.18
ACD/KOC (pH 5.5): 266.46
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.19
ACD/KOC (pH 7.4): 266.55
Polar Surface Area: 12 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 136.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Modified Grain method)
    Subcooled liquid VP: 0.0189 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):  478.9
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  628.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -4.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4456
   Biowin2 (Non-Linear Model)     :   0.2826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1861
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1175
 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):  2.52 Pa (0.0189 mm Hg)
  Log Koa (Koawin est  ): 6.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-006 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-005 
       Mackay model           :  9.52E-005 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3051 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.4
      Log Koc:  2.629 

 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 = 1.310 (BCF = 20.42)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      373.9  hours   (15.58 days)
    Half-Life from Model Lake :       4179  hours   (174.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0617          1.19         1000       
   Water     22.2            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 945 hr


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