ChemSpider 2D Image | vu0364770 | C12H9ClN2O

vu0364770

  • Molecular FormulaC12H9ClN2O
  • Average mass232.666 Da
  • Monoisotopic mass232.040344 Da
  • ChemSpider ID730264

More details:

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

2-Pyridinecarboxamide, N-(3-chlorophenyl)- [ACD/Index Name]
61350-00-3 [RN]
MFCD00548412
N-(3-Chlorophenyl)-2-pyridinecarboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorophenyl)pyridine-2-carboxamide
N-(3-Chlorphenyl)-2-pyridincarboxamid [German] [ACD/IUPAC Name]
VU 0364770
vu0364770
[61350-00-3] [RN]
More...

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

AN-652/33372030 [DBID]
CCRIS 4693 [DBID]
ZINC00362766 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4469
      Biochemicals & small molecules/Agonists & activators Hello Bio HB0640
      Glutamate (Metabotropic) Group III Receptors Tocris Bioscience 4469
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4469
      mGlu<sub>4</sub> positive allosteric modulator Hello Bio HB0640
      mGlu<sub>4</sub> receptor positive allosteric modulator (EC<sub>50</sub> = 0.29 &micro;M). Displays high affinity for MAO-B over MAO-A (K<sub>i</sub> values are 0.72 and 8.5 &micro;M respectively). Exhibits weak PAM activity at mGlu<sub>6</sub> receptor and antagonist activity at mGlu<sub>5</sub receptor>. Blood brain barrier permeable. Reverses forelimb asymmetry and haloperidol-induced catalepsy in rats. Hello Bio HB0640
      Positive allosteric modulator at mGlu4 Tocris Bioscience 4469
      Positive allosteric modulator at mGlu4 receptors (EC50 = 290 nM in mGlu4-expressing HEK 293 cells). Reverses haloperidol-induced catalepsy in rats; prevents attentional deficit and forelimb asymmetry in a rodent model of Parkinson's disease. Exhibits affinity for MAO-B and MAO-A (Ki values are 0.72 ?M and 8.5 ?M respectively). Brain penetrant. Tocris Bioscience 4469
      Positive allosteric modulator at mGlu4 receptors (EC50 = 290 nM in mGlu4-expressing HEK 293 cells). Reverses haloperidol-induced catalepsy in rats; prevents attentional deficit and forelimb asymmetry in a rodent model of Parkinson's disease. Exhibits affinity for MAO-B and MAO-A (Ki values are 0.72 ?M and 8.5 ?M respectively). Brain penetrant. Tocris Bioscience 4469
      Positive allosteric modulator at mGlu4 receptors (EC50 = 290 nM in mGlu4-expressing HEK 293 cells). Reverses haloperidol-induced catalepsy in rats; prevents attentional deficit and forelimb asymmetry in a rodent model of Parkinson's disease. Exhibits affinity for MAO-B and MAO-A (Ki values are 0.72 muM and 8.5 muM respectively). Brain penetrant. Tocris Bioscience 4469
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group III (mGlu<sub>4</sub>, mGlu<sub>6</sub>, mGlu<sub>7</sub>, mGlu<sub>8</sub>) Hello Bio HB0640

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

Density: 1.3±0.1 g/cm3
Boiling Point: 293.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.3±21.8 °C
Index of Refraction: 1.657
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.08
ACD/KOC (pH 5.5): 605.52
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.09
ACD/KOC (pH 7.4): 605.53
Polar Surface Area: 42 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 173.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  119.9
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1687.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.894E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5099
   Biowin2 (Non-Linear Model)     :   0.2214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2100  (months      )
   Biowin4 (Primary Survey Model) :   3.5334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1850
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2564
 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):  0.000957 Pa (7.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0718 E-12 cm3/molecule-sec
      Half-Life =     1.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588
      Log Koc:  2.769 

 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 = 1.455 (BCF = 28.51)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.568E+008  hours   (3.153E+007 days)
    Half-Life from Model Lake : 8.256E+009  hours   (3.44E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       7.13e-006       28.3         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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