ChemSpider 2D Image | 2-Chloro-N-(2-quinolinyl)benzamide | C16H11ClN2O

2-Chloro-N-(2-quinolinyl)benzamide

  • Molecular FormulaC16H11ClN2O
  • Average mass282.724 Da
  • Monoisotopic mass282.056000 Da
  • ChemSpider ID2091371

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

2-Chloro-N-(2-quinoléinyl)benzamide [French] [ACD/IUPAC Name]
2-Chloro-N-(2-quinolinyl)benzamide [ACD/IUPAC Name]
Benzamide, 2-chloro-N-2-quinolinyl- [ACD/Index Name]
N-(2-Chinolinyl)-2-chlorbenzamid [German] [ACD/IUPAC Name]
(2-chlorophenyl)-N-(2-quinolyl)carboxamide
2-chloro-N-(quinolin-2-yl)benzamide
2-chloro-N-2-quinolinylbenzamide
2-chloro-N-quinolin-2-ylbenzamide
700347-11-1 [RN]
AC1MDLC1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41821576 [DBID]
ZINC00153118 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 392.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.3±22.3 °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: 2.80
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 518.48
    ACD/KOC (pH 5.5): 3052.68
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 518.70
    ACD/KOC (pH 7.4): 3053.97
    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) =  4.05
    
     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):  5.325
           log Kow used: 4.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36.322 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.16E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.258E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.05  (KowWin est)
      Log Kaw used:  -11.324  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.374
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6407
       Biowin2 (Non-Linear Model)     :   0.4182
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4799  (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): -1.0884
     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  ): 15.374
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.177 
           Octanol/air (Koa) model:  581 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.865 
           Mackay model           :  0.934 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  75.1187 E-12 cm3/molecule-sec
          Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.709 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    :  3.989E+004
          Log Koc:  4.601 
    
     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 = 2.422 (BCF = 264.4)
           log Kow used: 4.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.487E+009  hours   (3.536E+008 days)
        Half-Life from Model Lake : 9.258E+010  hours   (3.858E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              32.40  percent
        Total biodegradation:        0.34  percent
        Total sludge adsorption:    32.06  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       8.55e-006       3.42         1000       
       Water     10.9            900          1000       
       Soil      86.2            1.8e+003     1000       
       Sediment  2.88            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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