ChemSpider 2D Image | 3-(Benzoylamino)-N-(5-chloropyridin-2-yl)benzamide | C19H14ClN3O2

3-(Benzoylamino)-N-(5-chloropyridin-2-yl)benzamide

  • Molecular FormulaC19H14ClN3O2
  • Average mass351.786 Da
  • Monoisotopic mass351.077454 Da
  • ChemSpider ID3151862

More details:

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

3-(Benzoylamino)-N-(5-chlor-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
3-(Benzoylamino)-N-(5-chloro-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
3-(Benzoylamino)-N-(5-chloropyridin-2-yl)benzamide
benzamide, 3-(benzoylamino)-N-(5-chloro-2-pyridinyl)- [ACD/Index Name]
3-(benzoylamino)-N-(5-chloro-2-pyridinyl)benzamide [ACD/IUPAC Name]
3-Benzamido-N-(5-chloropyridin-2-yl)benzamide
3-Benzoylamino-N-(5-chloro-pyridin-2-yl)-benzamide
600124-51-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03639098
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04696239 [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: 403.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.9±27.3 °C
    Index of Refraction: 1.708
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.77
    ACD/KOC (pH 5.5): 1279.23
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.76
    ACD/KOC (pH 7.4): 1279.20
    Polar Surface Area: 71 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 252.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  7.202
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.8237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9146  (months      )
   Biowin4 (Primary Survey Model) :   3.5719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0099
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9879
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 17.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  3.71E+004 
   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 =   7.6990 E-12 cm3/molecule-sec
      Half-Life =     1.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.671 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    :  7722
      Log Koc:  3.888 

 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 = 1.936 (BCF = 86.33)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+012  hours   (1.074E+011 days)
    Half-Life from Model Lake : 2.812E+013  hours   (1.172E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       3.15e-005       33.3         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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