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Search term: MF = 'C_{19}H_{14}N_{2}O_{3}'
ChemSpider 2D Image | 1-(3-Nitrophenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one | C19H14N2O3

1-(3-Nitrophenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one

  • Molecular FormulaC19H14N2O3
  • Average mass318.326 Da
  • Monoisotopic mass318.100433 Da
  • ChemSpider ID2133345

More details:

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

1-(3-Nitrophenyl)-1,4-dihydrobenzo[f]chinolin-3(2H)-on [German] [ACD/IUPAC Name]
1-(3-Nitrophényl)-1,4-dihydrobenzo[f]quinoléin-3(2H)-one [French] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one [ACD/IUPAC Name]
Benzo[f]quinolin-3(2H)-one, 1,4-dihydro-1-(3-nitrophenyl)- [ACD/Index Name]
1-(3-nitrophenyl)-1,2,4-trihydrobenzo[f]quinolin-3-one
1-(3-Nitro-phenyl)-1,4-dihydro-2H-benzo[f]quinolin-3-one
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
64257-48-3 [RN]

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

A2167/0091034 [DBID]
BAS 00553072 [DBID]
MLS000568226 [DBID]
SMR000175463 [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: 540.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±30.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1036.74
    ACD/KOC (pH 5.5): 5014.37
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1036.76
    ACD/KOC (pH 7.4): 5014.43
    Polar Surface Area: 75 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 238.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  2.999
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5558
   Biowin2 (Non-Linear Model)     :   0.3204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1970  (months      )
   Biowin4 (Primary Survey Model) :   3.4170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2037
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1015
 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):  3.67E-007 Pa (2.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18 
       Octanol/air (Koa) model:  287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4440 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 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    :  2.317E+005
      Log Koc:  5.365 

 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 = 2.108 (BCF = 128.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+010  hours   (4.66E+008 days)
    Half-Life from Model Lake :  1.22E+011  hours   (5.084E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000219        3.4          1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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