ChemSpider 2D Image | 1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(2-nitrophenoxy)ethanone | C22H18N2O4

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(2-nitrophenoxy)ethanone

  • Molecular FormulaC22H18N2O4
  • Average mass374.389 Da
  • Monoisotopic mass374.126648 Da
  • ChemSpider ID1147378

More details:

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

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(2-nitrophenoxy)ethanon [German] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(2-nitrophenoxy)ethanone [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)-2-(2-nitrophénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-2-(2-nitrophenoxy)- [ACD/Index Name]
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(2-nitro-phenoxy)-ethanone
1-(10H,11H-dibenzo[b,f]azepin-5-yl)-2-(2-nitrophenoxy)ethan-1-one
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(2-nitrophenoxy)ethanone
355401-72-8 [RN]
5-[(2-nitrophenoxy)acetyl]-10,11-dihydro-5H-dibenzo[b,f]azepine
5H-dibenz[b,f]azepine, 10,11-dihydro-5-[(2-nitrophenoxy)acetyl]-

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

ZINC01218060 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 634.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.7±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1829.38
    ACD/KOC (pH 5.5): 7529.29
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1829.38
    ACD/KOC (pH 7.4): 7529.29
    Polar Surface Area: 75 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 286.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-011  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  0.06305
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.7820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9402  (months      )
   Biowin4 (Primary Survey Model) :   3.3447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2308
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1306
 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):  6.73E-007 Pa (5.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5128 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.04E+005
      Log Koc:  5.017 

 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 = 2.315 (BCF = 206.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.499E+008  hours   (2.291E+007 days)
    Half-Life from Model Lake : 5.999E+009  hours   (2.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00249         6.5          1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.13            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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