ChemSpider 2D Image | N-{4-[(1-Methyl-3-nitro-2-oxo-1,2-dihydro-4-quinolinyl)amino]phenyl}acetamide | C18H16N4O4

N-{4-[(1-Methyl-3-nitro-2-oxo-1,2-dihydro-4-quinolinyl)amino]phenyl}acetamide

  • Molecular FormulaC18H16N4O4
  • Average mass352.344 Da
  • Monoisotopic mass352.117157 Da
  • ChemSpider ID2399660

More details:

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

Acetamide, N-[4-[(1,2-dihydro-1-methyl-3-nitro-2-oxo-4-quinolinyl)amino]phenyl]- [ACD/Index Name]
N-{4-[(1-Methyl-3-nitro-2-oxo-1,2-dihydro-4-chinolinyl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(1-Méthyl-3-nitro-2-oxo-1,2-dihydro-4-quinoléinyl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(1-Methyl-3-nitro-2-oxo-1,2-dihydro-4-quinolinyl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(1-methyl-3-nitro-2-oxo-1,2-dihydroquinolin-4-yl)amino]phenyl}acetamide
372978-50-2 [RN]
N-[4-(1-Methyl-3-nitro-2-oxo-1,2-dihydro-quinolin-4-ylamino)-phenyl]-acetamide
N-[4-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]phenyl]acetamide
N-{4-[(1-METHYL-3-NITRO-2-OXOQUINOLIN-4-YL)AMINO]PHENYL}ACETAMIDE

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

BAS 03479693 [DBID]
BIM-0049187.P001 [DBID]
CBMicro_049191 [DBID]
ZINC04815167 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 541.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.5±30.1 °C
    Index of Refraction: 1.679
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.79
    ACD/KOC (pH 5.5): 122.32
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.80
    ACD/KOC (pH 7.4): 122.48
    Polar Surface Area: 107 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 68.6±5.0 dyne/cm
    Molar Volume: 249.1±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  194.4
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.110E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -15.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1771  (months      )
   Biowin4 (Primary Survey Model) :   3.6419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1740
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5001
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  3.19E+004 
   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 =  39.3982 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   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    :  8443
      Log Koc:  3.927 

 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 = 0.291 (BCF = 1.955)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+014  hours   (1.248E+013 days)
    Half-Life from Model Lake : 3.267E+015  hours   (1.361E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.5e-007        6.21         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement