ChemSpider 2D Image | {4-[(3-Fluorophenyl)amino]-2-methyl-3,4-dihydro-1(2H)-quinolinyl}(phenyl)methanone | C23H21FN2O

{4-[(3-Fluorophenyl)amino]-2-methyl-3,4-dihydro-1(2H)-quinolinyl}(phenyl)methanone

  • Molecular FormulaC23H21FN2O
  • Average mass360.424 Da
  • Monoisotopic mass360.163788 Da
  • ChemSpider ID2366161

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

{4-[(3-Fluorophényl)amino]-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
{4-[(3-Fluorophenyl)amino]-2-methyl-3,4-dihydro-1(2H)-quinolinyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[(3-fluorophenyl)amino]-2-methyl-3,4-dihydroquinolin-1(2H)-yl}(phenyl)methanone
{4-[(3-Fluorphenyl)amino]-2-methyl-3,4-dihydro-1(2H)-chinolinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[(3-fluorophenyl)amino]-3,4-dihydro-2-methyl-1(2H)-quinolinyl]phenyl- [ACD/Index Name]
[(2S,4R)-4-(3-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
[4-(3-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
[4-(3-Fluoro-phenylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenyl-methanone
327099-14-9 [RN]
AC1MJGNW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00584648 [DBID]
ZINC00855420 [DBID]
ZINC00855422 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3009.48
    ACD/KOC (pH 5.5): 10749.91
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3011.76
    ACD/KOC (pH 7.4): 10758.05
    Polar Surface Area: 32 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 293.5±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-010  (Modified Grain method)
    Subcooled liquid VP: 6.13E-008 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):  0.7869
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1295
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8286  (months      )
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2442
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1591
 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):  8.17E-006 Pa (6.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7088 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.399E+005
      Log Koc:  5.380 

 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 = 2.756 (BCF = 570.1)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.828E+008  hours   (3.262E+007 days)
    Half-Life from Model Lake : 8.539E+009  hours   (3.558E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000129        2.47         1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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