ChemSpider 2D Image | 2H-Dibenzo[b,f]azepin-2-one | C14H9NO

2H-Dibenzo[b,f]azepin-2-one

  • Molecular FormulaC14H9NO
  • Average mass207.227 Da
  • Monoisotopic mass207.068420 Da
  • ChemSpider ID243294

More details:

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

2H-Dibenz[b,f]azepin-2-one [ACD/Index Name]
2H-Dibenzo[b,f]azepin-2-on [German] [ACD/IUPAC Name]
2H-Dibenzo[b,f]azepin-2-one [ACD/IUPAC Name]
2H-Dibenzo[b,f]azépin-2-one [French] [ACD/IUPAC Name]
21186-31-2 [RN]
21231-48-1 [RN]
2-azatricyclo[9.4.0.0³,?]pentadeca-1(15),2,4,7,9,11,13-heptaen-6-one
C16605
Carbamazepine iminoquinone

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

NSC124435 [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: 393.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 162.3±33.2 °C
Index of Refraction: 1.646
Molar Refractivity: 63.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.82
ACD/KOC (pH 5.5): 503.73
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.83
ACD/KOC (pH 7.4): 503.79
Polar Surface Area: 29 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 174.4±7.0 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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  184.4
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.422 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -5.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6557
   Biowin2 (Non-Linear Model)     :   0.4044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.1192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3051
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 8.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  6.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.00549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7909 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3445
      Log Koc:  3.537 

 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 = 1.408 (BCF = 25.59)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+004  hours   (734.7 days)
    Half-Life from Model Lake : 1.925E+005  hours   (8020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0605          1.49         1000       
   Water     20              900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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