ChemSpider 2D Image | 2-Chloro-6-methylnicotinic acid | C7H6ClNO2

2-Chloro-6-methylnicotinic acid

  • Molecular FormulaC7H6ClNO2
  • Average mass171.581 Da
  • Monoisotopic mass171.008713 Da
  • ChemSpider ID108608

More details:

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

250-229-7 [EINECS]
2-Chlor-6-methylnicotinsäure [German] [ACD/IUPAC Name]
2-Chloro-6-methyl-3-pyridinecarboxylic acid
2-Chloro-6-methylnicotinic acid [ACD/IUPAC Name]
2-Chloro-6-methylpyridine-3-carboxylic acid
30529-70-5 [RN]
3-Pyridinecarboxylic acid, 2-chloro-6-methyl- [ACD/Index Name]
Acide 2-chloro-6-méthylnicotinique [French] [ACD/IUPAC Name]
T6NJ BG CVQ F1 [WLN]
[30529-70-5] [RN]
More...

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

MFCD00134165 [DBID]
357847_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 150.7±26.5 °C
Index of Refraction: 1.579
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 123.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000398  (Modified Grain method)
    Subcooled liquid VP: 0.00204 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):  2953
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059 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 :   7.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -6.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5604
   Biowin2 (Non-Linear Model)     :   0.4795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6092
   Biowin6 (MITI Non-Linear Model):   0.4714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7778
 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):  0.272 Pa (0.00204 mm Hg)
  Log Koa (Koawin est  ): 8.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000398 
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9076 E-12 cm3/molecule-sec
      Half-Life =    11.785 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+005  hours   (4365 days)
    Half-Life from Model Lake : 1.143E+006  hours   (4.763E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.082           283          1000       
   Water     32.3            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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