ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-[6-fluoro-3-(4-methylbenzoyl)-4-oxo-1(4H)-quinolinyl]acetamide | C27H23FN2O4

N-(4-Ethoxyphenyl)-2-[6-fluoro-3-(4-methylbenzoyl)-4-oxo-1(4H)-quinolinyl]acetamide

  • Molecular FormulaC27H23FN2O4
  • Average mass458.481 Da
  • Monoisotopic mass458.164185 Da
  • ChemSpider ID1599086

More details:

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

1(4H)-Quinolineacetamide, N-(4-ethoxyphenyl)-6-fluoro-3-(4-methylbenzoyl)-4-oxo- [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-[6-fluor-3-(4-methylbenzoyl)-4-oxo-1(4H)-chinolinyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-[6-fluoro-3-(4-méthylbenzoyl)-4-oxo-1(4H)-quinoléinyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-[6-fluoro-3-(4-methylbenzoyl)-4-oxo-1(4H)-quinolinyl]acetamide [ACD/IUPAC Name]
866340-01-4 [RN]
N-(4-ethoxyphenyl)-2-(6-fluoro-3-(4-methylbenzoyl)-4-oxoquinolin-1(4H)-yl)acetamide
N-(4-ethoxyphenyl)-2-[6-fluoro-3-(4-methylbenzoyl)-4-oxo-1,4-dihydroquinolin-1-yl]acetamide
N-(4-ETHOXYPHENYL)-2-[6-FLUORO-3-(4-METHYLBENZOYL)-4-OXOQUINOLIN-1-YL]ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.6±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 991.10
ACD/KOC (pH 5.5): 4855.21
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 991.19
ACD/KOC (pH 7.4): 4855.65
Polar Surface Area: 76 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 351.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.29E-012 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):  0.1214
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086985 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.969E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -16.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0756
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2921  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9350
 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):  8.39E-010 Pa (6.29E-012 mm Hg)
  Log Koa (Koawin est  ): 21.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  3.9E+008 
   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 =  38.9211 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.198E+004
      Log Koc:  4.342 

 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 = 2.098 (BCF = 125.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+015  hours   (6.457E+013 days)
    Half-Life from Model Lake : 1.691E+016  hours   (7.044E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       3.49e-007       6.33         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.52            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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