ChemSpider 2D Image | N-(3-Acetamidophenyl)-2-phenyl-4-quinolinecarboxamide | C24H19N3O2

N-(3-Acetamidophenyl)-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID1133424

More details:

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

4-Quinolinecarboxamide, N-[3-(acetylamino)phenyl]-2-phenyl- [ACD/Index Name]
N-(3-Acetamidophenyl)-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(3-Acétamidophényl)-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-phenylquinoline-4-carboxamide
2-Phenyl-quinoline-4-carboxylic acid (3-acetylamino-phenyl)-amide
349400-47-1 [RN]
MFCD01829426
N-[3-(acetylamino)phenyl]-2-phenyl-4-quinolinecarboxamide
N-[3-(acetylamino)phenyl]-2-phenylquinoline-4-carboxamide

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

BIM-0036078.P001 [DBID]
CBMicro_036028 [DBID]
ZINC01191689 [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: 587.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.2±30.1 °C
    Index of Refraction: 1.716
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.52
    ACD/KOC (pH 5.5): 2614.15
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.99
    ACD/KOC (pH 7.4): 2617.14
    Polar Surface Area: 71 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 294.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-016  (Modified Grain method)
    Subcooled liquid VP: 9.05E-013 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):  2.652
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -15.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1143
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0539
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4971
 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):  1.21E-010 Pa (9.05E-013 mm Hg)
  Log Koa (Koawin est  ): 18.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  1.45E+006 
   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 =  90.5677 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.143E+005
      Log Koc:  5.331 

 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 = 2.165 (BCF = 146.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.245E+013  hours   (2.186E+012 days)
    Half-Life from Model Lake : 5.722E+014  hours   (2.384E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000339        2.83         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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