ChemSpider 2D Image | 3-(2,6-Dichlorobenzyl)-2-methyl-4(1H)-pyridinone | C13H11Cl2NO

3-(2,6-Dichlorobenzyl)-2-methyl-4(1H)-pyridinone

  • Molecular FormulaC13H11Cl2NO
  • Average mass268.138 Da
  • Monoisotopic mass267.021759 Da
  • ChemSpider ID1229395

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

3-(2,6-Dichlorbenzyl)-2-methyl-4(1H)-pyridinon [German] [ACD/IUPAC Name]
3-(2,6-Dichlorobenzyl)-2-methyl-4(1H)-pyridinone [ACD/IUPAC Name]
3-(2,6-Dichlorobenzyl)-2-méthyl-4(1H)-pyridinone [French] [ACD/IUPAC Name]
3-(2,6-dichlorobenzyl)-2-methylpyridin-4(1H)-one
4(1H)-Pyridinone, 3-[(2,6-dichlorophenyl)methyl]-2-methyl- [ACD/Index Name]
3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone
3-[(2,6-dichlorophenyl)methyl]-2-methyl-1,4-dihydropyridin-4-one
3-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-pyridin-4-one
478246-05-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL374374/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01403544 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 398.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.9±27.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.13
    ACD/KOC (pH 5.5): 2286.53
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 349.63
    ACD/KOC (pH 7.4): 2303.00
    Polar Surface Area: 29 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 203.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-005 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):  439.2
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4704
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1205  (months      )
   Biowin4 (Primary Survey Model) :   3.0827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8178
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  0.015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  0.545 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1135 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2692
      Log Koc:  3.430 

 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 = 1.678 (BCF = 47.67)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+006  hours   (8.119E+004 days)
    Half-Life from Model Lake : 2.126E+007  hours   (8.857E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00242         1.55         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.329           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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