ChemSpider 2D Image | 2-[3-(2,4-Dichlorobenzyl)-4-hydroxy-2-oxo-1(2H)-pyridinyl]acetamide | C14H12Cl2N2O3

2-[3-(2,4-Dichlorobenzyl)-4-hydroxy-2-oxo-1(2H)-pyridinyl]acetamide

  • Molecular FormulaC14H12Cl2N2O3
  • Average mass327.163 Da
  • Monoisotopic mass326.022491 Da
  • ChemSpider ID17997633

More details:

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

1(2H)-Pyridineacetamide, 3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo- [ACD/Index Name]
2-[3-(2,4-Dichlorbenzyl)-4-hydroxy-2-oxo-1(2H)-pyridinyl]acetamid [German] [ACD/IUPAC Name]
2-[3-(2,4-Dichlorobenzyl)-4-hydroxy-2-oxo-1(2H)-pyridinyl]acetamide [ACD/IUPAC Name]
2-[3-(2,4-Dichlorobenzyl)-4-hydroxy-2-oxo-1(2H)-pyridinyl]acétamide [French] [ACD/IUPAC Name]
2-{3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-1,2-dihydropyridin-1-yl}acetamide
2-{3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxopyridin-1-yl}acetamide
478063-86-4 [RN]
MFCD02083056 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 583.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 306.6±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 3.66
    ACD/KOC (pH 5.5): 65.63
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.33
    Polar Surface Area: 84 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 214.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-014  (Modified Grain method)
    Subcooled liquid VP: 5.52E-012 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):  634.9
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1183.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   0.8037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0397  (months      )
   Biowin4 (Primary Survey Model) :   3.5168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1963
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5006
 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):  7.36E-010 Pa (5.52E-012 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+003 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7216 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.2
      Log Koc:  2.180 

 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 = 0.315 (BCF = 2.068)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+011  hours   (1.831E+010 days)
    Half-Life from Model Lake : 4.794E+012  hours   (1.997E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00465         0.385        1000       
   Water     39.8            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement