ChemSpider 2D Image | 1-[4-(2-Chlorophenyl)-6-ethyl-3-quinolinyl]-3-(2,4-difluorophenyl)urea | C24H18ClF2N3O

1-[4-(2-Chlorophenyl)-6-ethyl-3-quinolinyl]-3-(2,4-difluorophenyl)urea

  • Molecular FormulaC24H18ClF2N3O
  • Average mass437.869 Da
  • Monoisotopic mass437.110657 Da
  • ChemSpider ID8201675

More details:

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

1-[4-(2-Chlorophényl)-6-éthyl-3-quinoléinyl]-3-(2,4-difluorophényl)urée [French] [ACD/IUPAC Name]
1-[4-(2-Chlorophenyl)-6-ethyl-3-quinolinyl]-3-(2,4-difluorophenyl)urea [ACD/IUPAC Name]
1-[4-(2-chlorophenyl)-6-ethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
1-[4-(2-Chlorphenyl)-6-ethyl-3-chinolinyl]-3-(2,4-difluorphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-[4-(2-chlorophenyl)-6-ethyl-3-quinolinyl]-N'-(2,4-difluorophenyl)- [ACD/Index Name]
1-[4-(2-Chloro-phenyl)-6-ethyl-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.7±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23347.65
ACD/KOC (pH 5.5): 46486.66
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23516.89
ACD/KOC (pH 7.4): 46823.62
Polar Surface Area: 54 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 315.7±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  0.002
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00065092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2086
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5145
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8173
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 20.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  3.48E+007 
   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 = 115.5672 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 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    :  7.532E+006
      Log Koc:  6.877 

 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 = 4.664 (BCF = 4.608e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.61E+011  hours   (3.171E+010 days)
    Half-Life from Model Lake : 8.301E+012  hours   (3.459E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       1.66e-005       2.22         1000       
   Water     0.664           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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