ChemSpider 2D Image | 2-Chloro-N-phenyl-4-quinolinecarboxamide | C16H11ClN2O

2-Chloro-N-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC16H11ClN2O
  • Average mass282.724 Da
  • Monoisotopic mass282.056000 Da
  • ChemSpider ID668050

More details:






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

2-Chlor-N-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-Chloro-N-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-Chloro-N-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-chloro-N-phenyl- [ACD/Index Name]
135323-86-3 [RN]
2-chloro-N-phenylquinoline-4-carboxamide
2-Chloro-quinoline-4-carboxylic acid phenylamide
AC1LG2E3
AGN-PC-0JW2UO
CHEMBL1376701
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/10194035 [DBID]
BAS 01377695 [DBID]
MLS000553025 [DBID]
SMR000176914 [DBID]
ZINC00238529 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 390.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.7±23.7 °C
    Index of Refraction: 1.716
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.00
    ACD/KOC (pH 5.5): 1701.29
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.89
    ACD/KOC (pH 7.4): 1700.47
    Polar Surface Area: 42 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 207.6±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) =  3.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  473.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
        Subcooled liquid VP: 1.27E-007 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):  16.04
           log Kow used: 3.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.378 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.30E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.175E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.49  (KowWin est)
      Log Kaw used:  -9.525  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.015
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7688
       Biowin2 (Non-Linear Model)     :   0.8129
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3356  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0860
       Biowin6 (MITI Non-Linear Model):   0.0226
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8702
     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):  1.69E-005 Pa (1.27E-007 mm Hg)
      Log Koa (Koawin est  ): 13.015
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.177 
           Octanol/air (Koa) model:  2.54 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.865 
           Mackay model           :  0.934 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.6753 E-12 cm3/molecule-sec
          Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.188 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6666
          Log Koc:  3.824 
    
     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 = 1.990 (BCF = 97.81)
           log Kow used: 3.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.349E+008  hours   (5.619E+006 days)
        Half-Life from Model Lake : 1.471E+009  hours   (6.13E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.81  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.62  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       0.000554        16.4         1000       
       Water     11.6            900          1000       
       Soil      87.6            1.8e+003     1000       
       Sediment  0.823           8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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