ChemSpider 2D Image | 1-(4-Chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid | C13H10ClNO3

1-(4-Chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

  • Molecular FormulaC13H10ClNO3
  • Average mass263.676 Da
  • Monoisotopic mass263.034912 Da
  • ChemSpider ID1224091

More details:

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

1-(4-Chlorbenzyl)-6-oxo-1,6-dihydro-3-pyridincarbonsäure [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid [ACD/IUPAC Name]
1-(4-chlorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
1-[(4-chlorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
339008-74-1 [RN]
3-Pyridinecarboxylic acid, 1-[(4-chlorophenyl)methyl]-1,6-dihydro-6-oxo- [ACD/Index Name]
Acide 1-(4-chlorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylique [French] [ACD/IUPAC Name]
1-(4-Chloro-Benzyl)-6-Oxo-1,6-Dihydro-Pyridine-3-Carboxylic Acid
1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
7E-327S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00139926 [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: 469.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 237.9±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.00
    ACD/LogD (pH 7.4): -1.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 181.1±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 9.01E-007 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):  824.2
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -12.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.6418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2374
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5569
 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):  0.00012 Pa (9.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  35.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9855 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.9
      Log Koc:  2.363 

 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: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+011  hours   (5.675E+009 days)
    Half-Life from Model Lake : 1.486E+012  hours   (6.191E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.71e-007       6.03         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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