ChemSpider 2D Image | 4-Chloro-N-(6-chloro-3-pyridinyl)benzamide | C12H8Cl2N2O

4-Chloro-N-(6-chloro-3-pyridinyl)benzamide

  • Molecular FormulaC12H8Cl2N2O
  • Average mass267.111 Da
  • Monoisotopic mass266.001373 Da
  • ChemSpider ID3519341

More details:

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

325457-99-6 [RN]
4-Chlor-N-(6-chlor-3-pyridinyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(6-chloro-3-pyridinyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(6-chloro-3-pyridinyl)benzamide [French] [ACD/IUPAC Name]
4-chloro-N-(6-chloropyridin-3-yl)benzamide
Benzamide, 4-chloro-N-(6-chloro-3-pyridinyl)- [ACD/Index Name]
[325457-99-6] [RN]
4-Chloro-N-(6-chloro-3-pyridinyl)benzamide
4-chloro-N-(6-chloro-3-pyridinyl)benzenecarboxamide
4-Chloro-N-(6-chloro-pyridin-3-yl)-benzamide
More...

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

CCRIS 4693 [DBID]
ZINC04106369 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Channels Tocris Bioscience 4950
      KV7.2/7.3 activator (EC50 = 0.38 ?M). Decreases neuronal excitability in CA1 hippocampal neurons. Exhibits anticonvulsive properties in amygdala-kindled rats, a model for complex partial seizures. Tocris Bioscience 4950
      KV7.2/7.3 activator (EC50 = 0.38 muM). Decreases neuronal excitability in CA1 hippocampal neurons. Exhibits anticonvulsive properties in amygdala-kindled rats, a model for complex partial seizures. Tocris Bioscience 4950
      KV7.2/7.3 activator; displays anticonvulsant properties Tocris Bioscience 4950
      Potassium Channels Tocris Bioscience 4950
      Voltage-Gated Potassium Channels Tocris Bioscience 4950

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.5±26.5 °C
Index of Refraction: 1.663
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.72
ACD/KOC (pH 5.5): 726.26
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.72
ACD/KOC (pH 7.4): 726.23
Polar Surface Area: 42 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 185.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.51E-006 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):  25.56
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.392E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3111
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9273  (months      )
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0805
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5633
 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):  0.000335 Pa (2.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9383 E-12 cm3/molecule-sec
      Half-Life =     5.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  952.4
      Log Koc:  2.979 

 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 = 1.888 (BCF = 77.29)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+007  hours   (7.197E+005 days)
    Half-Life from Model Lake : 1.884E+008  hours   (7.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000385        132          1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


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