ChemSpider 2D Image | 1-[[[2-(2,4-dichlorophenyl)-4-quinolinyl]-oxomethyl]amino]-3-phenylurea | C23H16Cl2N4O2

1-[[[2-(2,4-dichlorophenyl)-4-quinolinyl]-oxomethyl]amino]-3-phenylurea

  • Molecular FormulaC23H16Cl2N4O2
  • Average mass451.305 Da
  • Monoisotopic mass450.065033 Da
  • ChemSpider ID866825

More details:

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

1-[[[2-(2,4-dichlorophenyl)-4-quinolinyl]-oxomethyl]amino]-3-phenylurea
2-{[2-(2,4-Dichlorophényl)-4-quinoléinyl]carbonyl}-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
2-{[2-(2,4-Dichlorophenyl)-4-quinolinyl]carbonyl}-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
2-{[2-(2,4-Dichlorphenyl)-4-chinolinyl]carbonyl}-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(2,4-dichlorophenyl)-, 2-[(phenylamino)carbonyl]hydrazide [ACD/Index Name]
1-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-phenylurea
1-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-phenyl-urea
2-{[2-(2,4-dichlorophenyl)quinolin-4-yl]carbonyl}-N-phenylhydrazinecarboxamide
MFCD02372144

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

AK-968/15603031 [DBID]
MLS000545769 [DBID]
SMR000159489 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 123.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2410.78
    ACD/KOC (pH 5.5): 9165.28
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 1960.16
    ACD/KOC (pH 7.4): 7452.10
    Polar Surface Area: 83 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 316.1±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.03658
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -18.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2959
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8106  (months      )
   Biowin4 (Primary Survey Model) :   2.8708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8843
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9909
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 24.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  5.07E+011 
   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 =  54.3044 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.364 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    :  5.06E+005
      Log Koc:  5.704 

 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 = 3.449 (BCF = 2812)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.274E+017  hours   (1.781E+016 days)
    Half-Life from Model Lake : 4.663E+018  hours   (1.943E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       1.09e-007       4.73         1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

    Click to predict properties on the Chemicalize site


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