ChemSpider 2D Image | 4-Chloro-2,6-dimethylpyridine | C7H8ClN

4-Chloro-2,6-dimethylpyridine

  • Molecular FormulaC7H8ClN
  • Average mass141.598 Da
  • Monoisotopic mass141.034531 Da
  • ChemSpider ID511287

More details:

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

3512-75-2 [RN]
4-Chlor-2,6-dimethylpyridin [German] [ACD/IUPAC Name]
4-Chloro-2,6-dimethylpyridine [ACD/IUPAC Name]
4-Chloro-2,6-diméthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 4-chloro-2,6-dimethyl- [ACD/Index Name]
(E)-2-Butenedioic acid dibutyl ester
[3512-75-2] [RN]
2,6-Dimethyl-4-chloropyridine
4-chloro-2 6-dimethylpyridine
4-Chloro-2,6-dimethyl-pyridine
More...

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

AC-907/34118042 [DBID]
CCRIS 4693 [DBID]
ZINC00331917 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 179.8±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 78.0±11.5 °C
Index of Refraction: 1.524
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 17.59
ACD/KOC (pH 5.5): 240.29
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.70
ACD/KOC (pH 7.4): 364.64
Polar Surface Area: 13 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 127.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.527  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  554.6
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8014.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-006  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -3.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4525
   Biowin2 (Non-Linear Model)     :   0.1822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.2000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1405
 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):  64 Pa (0.48 mm Hg)
  Log Koa (Koawin est  ): 6.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-008 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-006 
       Mackay model           :  3.75E-006 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0459 E-12 cm3/molecule-sec
      Half-Life =     5.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.2
      Log Koc:  2.147 

 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 = 1.259 (BCF = 18.14)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      72.74  hours   (3.031 days)
    Half-Life from Model Lake :      893.3  hours   (37.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.10  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.4             125          1000       
   Water     22.2            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 947 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.527  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  554.6
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8014.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-006  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -3.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4525
   Biowin2 (Non-Linear Model)     :   0.1822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.2000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1405
 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):  64 Pa (0.48 mm Hg)
  Log Koa (Koawin est  ): 6.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-008 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-006 
       Mackay model           :  3.75E-006 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0459 E-12 cm3/molecule-sec
      Half-Life =     5.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.2
      Log Koc:  2.147 

 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 = 1.259 (BCF = 18.14)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      72.74  hours   (3.031 days)
    Half-Life from Model Lake :      893.3  hours   (37.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.10  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.4             125          1000       
   Water     22.2            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 947 hr

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