ChemSpider 2D Image | 6-Phenyl-5H-dibenzo[c,e]azepine-5,7(6H)-dione | C20H13NO2

6-Phenyl-5H-dibenzo[c,e]azepine-5,7(6H)-dione

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID246999

More details:






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

5H-Dibenz[c,e]azepine-5,7(6H)-dione, 6-phenyl- [ACD/Index Name]
6-Phenyl-5H-dibenzo[c,e]azepin-5,7(6H)-dion [German] [ACD/IUPAC Name]
6-Phenyl-5H-dibenzo[c,e]azepine-5,7(6H)-dione [ACD/IUPAC Name]
6-Phényl-5H-dibenzo[c,e]azépine-5,7(6H)-dione [French] [ACD/IUPAC Name]
27022-16-8 [RN]
27160-67-4 [RN]
6-phenylbenzo[d][2]benzazepine-5,7-dione
6-Phenyl-dibenzo[c,e]azepine-5,7-dione
MFCD00642054

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

ChemDiv3_008497 [DBID]
NSC132235 [DBID]
ZINC00463720 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 242.4±15.0 °C
Index of Refraction: 1.670
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 606.85
ACD/KOC (pH 5.5): 3417.69
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 606.85
ACD/KOC (pH 7.4): 3417.69
Polar Surface Area: 37 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 232.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-009 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):  1.491
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7331
   Biowin2 (Non-Linear Model)     :   0.6358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0715
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1863
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 10.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5923 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2750
      Log Koc:  3.439 

 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 = 1.833 (BCF = 68.12)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+005  hours   (1.045E+004 days)
    Half-Life from Model Lake : 2.735E+006  hours   (1.14E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.28            13.8         1000       
   Water     15.5            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.683           8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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