ChemSpider 2D Image | 2-Chloro-N-{4-[(3-chlorobenzoyl)amino]phenyl}nicotinamide | C19H13Cl2N3O2

2-Chloro-N-{4-[(3-chlorobenzoyl)amino]phenyl}nicotinamide

  • Molecular FormulaC19H13Cl2N3O2
  • Average mass386.231 Da
  • Monoisotopic mass385.038483 Da
  • ChemSpider ID926004

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

2-Chlor-N-{4-[(3-chlorbenzoyl)amino]phenyl}nicotinamid [German] [ACD/IUPAC Name]
2-Chloro-N-{4-[(3-chlorobenzoyl)amino]phenyl}nicotinamide [ACD/IUPAC Name]
2-Chloro-N-{4-[(3-chlorobenzoyl)amino]phényl}nicotinamide [French] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 2-chloro-N-[4-[(3-chlorobenzoyl)amino]phenyl]- [ACD/Index Name]
2-chloro-N-(4-{[(3-chlorophenyl)carbonyl]amino}phenyl)pyridine-3-carboxamide
2-CHLORO-N-[4-(3-CHLOROBENZAMIDO)PHENYL]PYRIDINE-3-CARBOXAMIDE
2-Chloro-N-[4-(3-chloro-benzoylamino)-phenyl]-nicotinamide
2-chloro-N-[4-[(3-chlorobenzoyl)amino]phenyl]pyridine-3-carboxamide
531520-72-6 [RN]
AC1LLKMX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06852004 [DBID]
ZINC00803485 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 445.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±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: 3.07
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 382.76
    ACD/KOC (pH 5.5): 2457.27
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 382.37
    ACD/KOC (pH 7.4): 2454.77
    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) =  3.51

 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):  3.765
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.600
      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  ): 15.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  680 
       Octanol/air (Koa) model:  977 
   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 =   7.3107 E-12 cm3/molecule-sec
      Half-Life =     1.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.557 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    :  1.277E+004
      Log Koc:  4.106 

 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 = 2.001 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.782E+010  hours   (2.409E+009 days)
    Half-Life from Model Lake : 6.308E+011  hours   (2.628E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00173         35.1         1000       
   Water     4.8             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.537           3.89e+004    0          
     Persistence Time: 7.55e+003 hr

    Click to predict properties on the Chemicalize site


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