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Search term: MF = 'C_{23}H_{18}N_{2}O_{2}'
ChemSpider 2D Image | N-(2-BENZYLPHENYL)-2-OXO-1H-QUINOLINE-4-CARBOXAMIDE | C23H18N2O2

N-(2-BENZYLPHENYL)-2-OXO-1H-QUINOLINE-4-CARBOXAMIDE

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID1896094

More details:

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

4-Quinolinecarboxamide, 1,2-dihydro-2-oxo-N-[2-(phenylmethyl)phenyl]- [ACD/Index Name]
792957-74-5 [RN]
N-(2-Benzylphenyl)-2-oxo-1,2-dihydro-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Benzylphényl)-2-oxo-1,2-dihydro-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Benzylphenyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(2-benzylphenyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
N-(2-BENZYLPHENYL)-2-OXO-1H-QUINOLINE-4-CARBOXAMIDE
er-000444793
MFCD31544321

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

ZINC03428091 [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: 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: 225.9±31.7 °C
    Index of Refraction: 1.676
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 324.59
    ACD/KOC (pH 5.5): 2183.83
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 324.45
    ACD/KOC (pH 7.4): 2182.88
    Polar Surface Area: 58 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 278.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.19E-011 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):  1.746
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1819
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0316
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5174
 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):  2.92E-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  1.64E+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 = 108.5003 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.756E+005
      Log Koc:  5.245 

 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 = 2.477 (BCF = 299.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.236E+011  hours   (9.316E+009 days)
    Half-Life from Model Lake : 2.439E+012  hours   (1.016E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00259         2            1000       
   Water     10.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.5             8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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