ChemSpider 2D Image | 1-(3-Nitro-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone | C16H14N2O3

1-(3-Nitro-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone

  • Molecular FormulaC16H14N2O3
  • Average mass282.294 Da
  • Monoisotopic mass282.100433 Da
  • ChemSpider ID1681100

More details:

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

1-(10,11-Dihydro-3-nitro-5H-dibenz[b,f]azepin-5-yl)ethanone
1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone [ACD/IUPAC Name]
1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)éthanone [French] [ACD/IUPAC Name]
1-(3-Nitro-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone
279-251-5 [EINECS]
79752-03-7 [RN]
Ethanone, 1-(10,11-dihydro-3-nitro-5H-dibenz[b,f]azepin-5-yl)- [ACD/Index Name]
1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
1-(3-nitro-10,11-dihydro-5h-dibenzo(b,f)azepin-5-yl)ethanone
More...

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

BAS 01176623 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_020026 [DBID]
ZINC02896557 [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: 524.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 271.1±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.11
    ACD/KOC (pH 5.5): 1122.58
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.11
    ACD/KOC (pH 7.4): 1122.58
    Polar Surface Area: 66 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 218.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  1.166
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.876E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -8.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6276
   Biowin2 (Non-Linear Model)     :   0.5834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2018  (months      )
   Biowin4 (Primary Survey Model) :   3.4004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9370
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8487 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5765
      Log Koc:  3.761 

 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 = 1.667 (BCF = 46.42)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+007  hours   (6.09E+005 days)
    Half-Life from Model Lake : 1.595E+008  hours   (6.644E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000618        13.6         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement