ChemSpider 2D Image | 2,3,5-Trichloro-4-methylpyridine | C6H4Cl3N

2,3,5-Trichloro-4-methylpyridine

  • Molecular FormulaC6H4Cl3N
  • Average mass196.462 Da
  • Monoisotopic mass194.940933 Da
  • ChemSpider ID94477

More details:

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

2,3,5-Trichlor-4-methylpyridin [German] [ACD/IUPAC Name]
2,3,5-Trichloro-4-methylpyridine [ACD/IUPAC Name]
2,3,5-Trichloro-4-méthylpyridine [French] [ACD/IUPAC Name]
53939-29-0 [RN]
Pyridine, 2,3,5-trichloro-4-methyl- [ACD/Index Name]
[53939-29-0] [RN]
MFCD20529523 [MDL number]
QY-1039

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

CCRIS 4693 [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: 246.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 126.5±11.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 43.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.69
    ACD/KOC (pH 5.5): 1384.30
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.69
    ACD/KOC (pH 7.4): 1384.30
    Polar Surface Area: 13 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 134.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0372  (Modified Grain method)
    Subcooled liquid VP: 0.0568 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):  71.35
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  440.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -2.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0069
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8562  (months      )
   Biowin4 (Primary Survey Model) :   2.9810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1969
 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):  7.57 Pa (0.0568 mm Hg)
  Log Koa (Koawin est  ): 5.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-007 
       Octanol/air (Koa) model:  5.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-005 
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  4.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2015 E-12 cm3/molecule-sec
      Half-Life =    53.073 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.6
      Log Koc:  2.383 

 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 = 1.830 (BCF = 67.56)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.0002 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.533  hours
    Half-Life from Model Lake :      177.9  hours   (7.412 days)

 Removal In Wastewater Treatment:
    Total removal:              16.79  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.52  percent
    Total to Air:                8.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.77            1.27e+003    1000       
   Water     10.5            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.533           1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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