ChemSpider 2D Image | 4-Chloro-N-methylpicolinamide | C7H7ClN2O

4-Chloro-N-methylpicolinamide

  • Molecular FormulaC7H7ClN2O
  • Average mass170.596 Da
  • Monoisotopic mass170.024689 Da
  • ChemSpider ID1218485

More details:

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

220000-87-3 [RN]
2-Pyridinecarboxamide, 4-chloro-N-methyl- [ACD/Index Name]
4-Chlor-N-methyl-2-pyridincarboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-methyl-2-pyridinecarboxamide [ACD/IUPAC Name]
4-Chloro-N-méthyl-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
4-Chloro-N-methylpicolinamide
4-Chloro-N-methylpyridine-2-carboxamide
T6NJ BVM1 DG [WLN]
(4-chloro(2-pyridyl))-N-methylcarboxamide
(4-chloro-(2-pyridyl))-N-methylcarboxamide
More...

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

MFCD02185921 [DBID]
MFCD04116183 [DBID]
ZINC01389101 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50535
      36/37/38 Alfa Aesar H50535
      H315-H319-H335 Alfa Aesar H50535
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50535
      Warning Alfa Aesar H50535
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50535

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

Density: 1.3±0.1 g/cm3
Boiling Point: 317.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.0±23.7 °C
Index of Refraction: 1.548
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.47
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.47
Polar Surface Area: 42 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 135.0±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000407 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):  4715
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0996e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5395
   Biowin2 (Non-Linear Model)     :   0.4071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.1403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1411
 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):  0.0543 Pa (0.000407 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-005 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00199 
       Mackay model           :  0.0044 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1673 E-12 cm3/molecule-sec
      Half-Life =     1.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.2
      Log Koc:  2.084 

 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 = 0.303 (BCF = 2.009)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+008  hours   (6.765E+006 days)
    Half-Life from Model Lake : 1.771E+009  hours   (7.38E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.73e-005       41.6         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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