ChemSpider 2D Image | 2-Chloronicotinic acid | C6H4ClNO2

2-Chloronicotinic acid

  • Molecular FormulaC6H4ClNO2
  • Average mass157.555 Da
  • Monoisotopic mass156.993057 Da
  • ChemSpider ID68737

More details:

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

220-937-0 [EINECS]
2942-59-8 [RN]
2-Chlornicotinsäure [German] [ACD/IUPAC Name]
2-Chloro-3-pyridinecarboxylic acid
2-Chloronicotinic acid [ACD/IUPAC Name]
2-chloropyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 2-chloro- [ACD/Index Name]
Acide 2-chloronicotinique [French] [ACD/IUPAC Name]
Acide 2-chloropyridine-3-carboxylique [French]
Flunixin Related Compound A
More...

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

93G386213F [DBID]
MFCD00006236 [DBID]
150339_ALDRICH [DBID]
AC-907/30003060 [DBID]
CCRIS 4693 [DBID]
MFCD00006515 [DBID]
MLS000332085 [DBID]
NSC 378 [DBID]
NSC378 [DBID]
SMR000221567 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A17082
      36/37/38 Alfa Aesar A17082
      H302+H312+H332 W&J PharmaChem, Inc. [201190]
      H315-H319-H335 Alfa Aesar A17082
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17082
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201190]
      Warning Alfa Aesar A17082
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17082
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 316.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 145.4±22.3 °C
Index of Refraction: 1.590
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 107.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00455 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):  1.006e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -6.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.3870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.5258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0542
 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):  0.607 Pa (0.00455 mm Hg)
  Log Koa (Koawin est  ): 7.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  8.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.000708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6164 E-12 cm3/molecule-sec
      Half-Life =    17.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+005  hours   (4619 days)
    Half-Life from Model Lake : 1.209E+006  hours   (5.039E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0856          416          1000       
   Water     40.9            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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