ChemSpider 2D Image | 3H-3-Benzazepine | C10H9N

3H-3-Benzazepine

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID10696253

More details:

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

3H-3-Benzazepin [German] [ACD/IUPAC Name]
3H-3-Benzazepine [ACD/Index Name] [ACD/IUPAC Name]
3H-3-Benzazépine [French] [ACD/IUPAC Name]
264-12-0 [RN]
3-benzazepine
4424-20-8 [RN]
MFCD19160701
STR07757

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 136.6±22.8 °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: 1.91
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 6.28
ACD/KOC (pH 5.5): 106.46
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.39
ACD/KOC (pH 7.4): 210.09
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) =  2.03

 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):  1.524e+004
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.8895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3771
   Biowin6 (MITI Non-Linear Model):   0.2145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3376
 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  ): 6.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-006 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-005 
       Mackay model           :  9.52E-005 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.4035 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 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    :  1913
      Log Koc:  3.282 

 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 = 0.864 (BCF = 7.312)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1508  hours   (62.83 days)
    Half-Life from Model Lake : 1.655E+004  hours   (689.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           1.5          1000       
   Water     31.5            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 418 hr

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