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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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