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

N-(4-Carbamoylphenyl)-3-methyl-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID3664454

More details:

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

4-Quinolinecarboxamide, N-[4-(aminocarbonyl)phenyl]-3-methyl-2-phenyl- [ACD/Index Name]
N-(4-Carbamoylphenyl)-3-methyl-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(4-Carbamoylphényl)-3-méthyl-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Carbamoylphenyl)-3-methyl-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.706
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.36
ACD/KOC (pH 5.5): 1940.10
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.91
ACD/KOC (pH 7.4): 1943.96
Polar Surface Area: 85 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 295.9±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-016  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  1.84
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1690
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1950  (months      )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0211
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6938
 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):  9.68E-011 Pa (7.26E-013 mm Hg)
  Log Koa (Koawin est  ): 19.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+004 
       Octanol/air (Koa) model:  5.66E+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 =  31.1722 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.118 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    :  8.177E+004
      Log Koc:  4.913 

 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 = 2.308 (BCF = 203)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+014  hours   (5.527E+012 days)
    Half-Life from Model Lake : 1.447E+015  hours   (6.03E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000109        8.23         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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