ChemSpider 2D Image | 1-Benzyl-5-chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid | C13H10ClNO3

1-Benzyl-5-chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

  • Molecular FormulaC13H10ClNO3
  • Average mass263.676 Da
  • Monoisotopic mass263.034912 Da
  • ChemSpider ID2045030

More details:

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

1-Benzyl-5-chlor-6-oxo-1,6-dihydro-3-pyridincarbonsäure [German] [ACD/IUPAC Name]
1-Benzyl-5-chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid [ACD/IUPAC Name]
338982-47-1 [RN]
3-Pyridinecarboxylic acid, 5-chloro-1,6-dihydro-6-oxo-1-(phenylmethyl)- [ACD/Index Name]
5-Chloro-1,6-dihydro-6-oxo-1-(phenylmethyl)-3-pyridinecarboxylic acid
Acide 1-benzyl-5-chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylique [French] [ACD/IUPAC Name]
MFCD00232709 [MDL number]
1-benzyl-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxylic acid
1-benzyl-5-chloro-6-oxopyridine-3-carboxylic acid
5-chloro-6-oxo-1-benzylhydropyridine-3-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 421.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 208.6±28.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.31
    ACD/LogD (pH 7.4): -2.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 63.7±5.0 dyne/cm
    Molar Volume: 182.3±5.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  1112
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1135.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0270
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  26.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2076 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.7
      Log Koc:  2.372 

 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: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+011  hours   (5.851E+009 days)
    Half-Life from Model Lake : 1.532E+012  hours   (6.383E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.94e-007       8.76         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr

    Click to predict properties on the Chemicalize site


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