ChemSpider 2D Image | 11-(4-Nitrophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H21N3O3

11-(4-Nitrophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC25H21N3O3
  • Average mass411.453 Da
  • Monoisotopic mass411.158295 Da
  • ChemSpider ID2153388

More details:

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

11-(4-Nitrophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(4-Nitrophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(4-Nitrophényl)-3-phényl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-11-(4-nitrophenyl)-3-phenyl- [ACD/Index Name]
11-(4-Nitro-phenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
11-(4-nitrophenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-1-one
11-(4-nitrophenyl)-3-phenyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
329780-11-2 [RN]
6-(4-nitrophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 636.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.6±31.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 117.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1323.89
    ACD/KOC (pH 5.5): 5935.60
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1353.40
    ACD/KOC (pH 7.4): 6067.91
    Polar Surface Area: 87 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 66.5±5.0 dyne/cm
    Molar Volume: 303.3±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-013  (Modified Grain method)
    Subcooled liquid VP: 1.21E-010 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):  0.1826
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0313
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7751  (months      )
   Biowin4 (Primary Survey Model) :   2.8431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7704
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6362
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 19.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  5.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.8503 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.573E+005
      Log Koc:  5.746 

 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 = 2.693 (BCF = 493.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.026E+013  hours   (1.677E+012 days)
    Half-Life from Model Lake : 4.392E+014  hours   (1.83E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.68e-006       1.1          1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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