ChemSpider 2D Image | 2,6-Dichloro-4-methylnicotinic acid | C7H5Cl2NO2

2,6-Dichloro-4-methylnicotinic acid

  • Molecular FormulaC7H5Cl2NO2
  • Average mass206.026 Da
  • Monoisotopic mass204.969727 Da
  • ChemSpider ID588866

More details:

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

2,6-Dichlor-4-methylnicotinsäure [German] [ACD/IUPAC Name]
2,6-Dichloro-4-methyl-3-pyridinecarboxylic Acid
2,6-Dichloro-4-methylnicotinic acid [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2,6-dichloro-4-methyl- [ACD/Index Name]
62774-90-7 [RN]
Acide 2,6-dichloro-4-méthylnicotinique [French] [ACD/IUPAC Name]
MFCD02932724 [MDL number]
[62774-90-7] [RN]
2,6-Dichloro-4-methyl-3-pyridinecarboxylicacid
2,6-Dichloro-4-methyl-nicotinic acid
More...

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

CCRIS 4693 [DBID]
EU-0018435 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52347
      36/37/38 Alfa Aesar H52347
      H315-H319-H335 Alfa Aesar H52347
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52347
      Warning Alfa Aesar H52347
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52347

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

Density: 1.5±0.1 g/cm3
Boiling Point: 370.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 177.6±26.5 °C
Index of Refraction: 1.593
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 135.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000611 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):  2486
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.855 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 :   3.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.814E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -4.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3616
   Biowin2 (Non-Linear Model)     :   0.0700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1295  (months      )
   Biowin4 (Primary Survey Model) :   3.1403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5047
   Biowin6 (MITI Non-Linear Model):   0.1903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4710
 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):  0.0815 Pa (0.000611 mm Hg)
  Log Koa (Koawin est  ): 6.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-005 
       Octanol/air (Koa) model:  4.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  3.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8330 E-12 cm3/molecule-sec
      Half-Life =    12.841 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2459  hours   (102.4 days)
    Half-Life from Model Lake : 2.694E+004  hours   (1123 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            308          1000       
   Water     40.3            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.0993          1.3e+004     0          
     Persistence Time: 1.05e+003 hr

Click to predict properties on the Chemicalize site


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