ChemSpider 2D Image | 3-(4-Methoxyphenyl)-N-(4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}-6-quinolinyl)propanamide | C27H24F3N3O2

3-(4-Methoxyphenyl)-N-(4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}-6-quinolinyl)propanamide

  • Molecular FormulaC27H24F3N3O2
  • Average mass479.494 Da
  • Monoisotopic mass479.182068 Da
  • ChemSpider ID20363294

More details:

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

3-(4-Methoxyphenyl)-N-(4-methyl-2-{[3-(trifluormethyl)phenyl]amino}-6-chinolinyl)propanamid [German] [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-N-(4-méthyl-2-{[3-(trifluorométhyl)phényl]amino}-6-quinoléinyl)propanamide [French] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-N-(4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}-6-quinolinyl)propanamide [ACD/IUPAC Name]
Benzenepropanamide, 4-methoxy-N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]amino]-6-quinolinyl]- [ACD/Index Name]
3-(4-METHOXYPHENYL)-N-(4-METHYL-2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}QUINOLIN-6-YL)PROPANAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.4±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 19821.84
ACD/KOC (pH 5.5): 40115.26
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22199.56
ACD/KOC (pH 7.4): 44927.29
Polar Surface Area: 63 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 366.9±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.00106
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -15.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2165
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2296  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3639
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5239
 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):  2.53E-009 Pa (1.9E-011 mm Hg)
  Log Koa (Koawin est  ): 22.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  6.14E+009 
   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 = 253.8464 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  1.885E+007
      Log Koc:  7.275 

 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 = 4.674 (BCF = 4.725e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+014  hours   (5.713E+012 days)
    Half-Life from Model Lake : 1.496E+015  hours   (6.233E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       7.66e-007       1.01         1000       
   Water     0.662           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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