ChemSpider 2D Image | 2,5-Dichloro-4,6-dimethylnicotinic acid | C8H7Cl2NO2

2,5-Dichloro-4,6-dimethylnicotinic acid

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID532840

More details:

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

142266-66-8 [RN]
2,5-Dichlor-4,6-dimethylnicotinsäure [German] [ACD/IUPAC Name]
2,5-Dichloro-4,6-dimethylnicotinic acid [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2,5-dichloro-4,6-dimethyl- [ACD/Index Name]
Acide 2,5-dichloro-4,6-diméthylnicotinique [French] [ACD/IUPAC Name]
[142266-66-8] [RN]
2,5-Dichloro-4,6-dimethyl-nicotinic acid
2,5-Dichloro-4,6-dimethylnicotinic Acid?
2,5-Dichloro-4,6-dimethylnicotinicacid
2,5-dichloro-4,6-dimethylpyridine-3-carboxylic acid
More...

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

A1881/0079155 [DBID]
AE-848/01271009 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 351.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 166.3±26.5 °C
Index of Refraction: 1.584
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 151.6±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  715.4
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.357 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 :   5.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -6.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4096
   Biowin2 (Non-Linear Model)     :   0.0990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0237  (months      )
   Biowin4 (Primary Survey Model) :   3.0515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4962
   Biowin6 (MITI Non-Linear Model):   0.1590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1946
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 8.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  9.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.00743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9838 E-12 cm3/molecule-sec
      Half-Life =    10.872 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.3
      Log Koc:  2.035 

 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: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+005  hours   (6042 days)
    Half-Life from Model Lake : 1.582E+006  hours   (6.591E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0435          261          1000       
   Water     23.9            1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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