ChemSpider 2D Image | N,N'-2,6-Pyridinediylbis(2-chlorobenzamide) | C19H13Cl2N3O2

N,N'-2,6-Pyridinediylbis(2-chlorobenzamide)

  • Molecular FormulaC19H13Cl2N3O2
  • Average mass386.231 Da
  • Monoisotopic mass385.038483 Da
  • ChemSpider ID3757764

More details:

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

Benzamide, N,N'-2,6-pyridinediylbis[2-chloro- [ACD/Index Name]
N,N'-2,6-Pyridindiylbis(2-chlorbenzamid) [German] [ACD/IUPAC Name]
N,N'-2,6-Pyridinediylbis(2-chlorobenzamide) [ACD/IUPAC Name]
N,N'-2,6-Pyridinediylbis(2-chlorobenzamide) [French] [ACD/IUPAC Name]
(2-chlorophenyl)-N-{6-[(2-chlorophenyl)carbonylamino](2-pyridyl)}carboxamide
2-CHLORO-N-[6-(2-CHLOROBENZAMIDO)PYRIDIN-2-YL]BENZAMIDE
2-chloro-N-[6-[(2-chlorobenzoyl)amino]pyridin-2-yl]benzamide
548439-87-8 [RN]
MFCD03401898
N,N'-pyridine-2,6-diylbis(2-chlorobenzamide)

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 440.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.3±28.7 °C
    Index of Refraction: 1.710
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 646.54
    ACD/KOC (pH 5.5): 3576.19
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 646.26
    ACD/KOC (pH 7.4): 3574.68
    Polar Surface Area: 71 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 264.3±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-014  (Modified Grain method)
    Subcooled liquid VP: 3.31E-011 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):  0.4149
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.334E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -13.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4646
   Biowin2 (Non-Linear Model)     :   0.0594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6098  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1144
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5129
 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):  4.41E-009 Pa (3.31E-011 mm Hg)
  Log Koa (Koawin est  ): 18.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  680 
       Octanol/air (Koa) model:  8.11E+005 
   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 =  17.5045 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.333 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    :  1.303E+004
      Log Koc:  4.115 

 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 = 2.864 (BCF = 731.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+012  hours   (1.517E+011 days)
    Half-Life from Model Lake : 3.972E+013  hours   (1.655E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       2.43e-005       14.7         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.13            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

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