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ChemSpider 2D Image | 6-Chloro-2-pyridinecarboxylic acid | C6H4ClNO2

6-Chloro-2-pyridinecarboxylic acid

  • Molecular FormulaC6H4ClNO2
  • Average mass157.555 Da
  • Monoisotopic mass156.993057 Da
  • ChemSpider ID19588

More details:






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

2-Pyridinecarboxylic acid, 6-chloro- [ACD/Index Name]
4684-94-0 [RN]
6-Chlor-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
6-Chloro-2-pyridinecarboxylic acid [ACD/IUPAC Name]
Acide 6-chloro-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
T6NJ BVQ FG [WLN]
2-Chloro-6-carboxypyridine
2-chloropyridine-6-carboxylicacid
5-22-02-00045 (Beilstein Handbook Reference) [Beilstein]
6-Chlor-2-pyridincarbons?ure
More...

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

680044_ALDRICH [DBID]
AJ-333/25006219 [DBID]
BRN 0115849 [DBID]
Caswell No. 214B [DBID]
E4 [DBID]
Enamine_000408 [DBID]
EPA Pesticide Chemical Code 069206 [DBID]
MFCD00155390 [DBID]
NSC 51587 [DBID]
NSC51587 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 323.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 149.3±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: 0.99
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): -1.64
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) =  1.33
    Log Kow (Exper. database match) =  1.50
       Exper. Ref:  Sangster (1994)

 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):  3676
       log Kow used: 1.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20399 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]:  6.768E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (exp database)
  Log Kaw used:  -6.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.067
      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  ): 8.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.00229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5910 E-12 cm3/molecule-sec
      Half-Life =    18.098 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    :  23.47
      Log Koc:  1.371 

 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: 1.50 (expkow database)

 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:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0755          434          1000       
   Water     33              900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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