ChemSpider 2D Image | methyl 2-methyl-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate | C14H14N2O5

methyl 2-methyl-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate

  • Molecular FormulaC14H14N2O5
  • Average mass290.271 Da
  • Monoisotopic mass290.090271 Da
  • ChemSpider ID2126970

More details:

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

2-Méthyl-4-(4-nitrophényl)-6-oxo-1,4,5,6-tétrahydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-4-(4-nitrophenyl)-6-oxo-, methyl ester [ACD/Index Name]
Methyl 2-methyl-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate [ACD/IUPAC Name]
methyl 2-methyl-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
methyl 2-methyl-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
Methyl-2-methyl-4-(4-nitrophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
(r,s)-2-methyl-4-(4-nitro-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester
130734-37-1 [RN]
2-Methyl-4-(4-nitro-phenyl)-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester
MFCD00785482 [MDL number]

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

BAS 00633815 [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: 517.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.6±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.63
    ACD/KOC (pH 5.5): 303.72
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.63
    ACD/KOC (pH 7.4): 303.72
    Polar Surface Area: 101 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 221.9±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  267.8
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2162.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -12.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1750
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5162
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 13.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  9.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9594 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.381 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1071
      Log Koc:  3.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.497 (BCF = 3.141)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.493E+010  hours   (1.872E+009 days)
    Half-Life from Model Lake : 4.902E+011  hours   (2.042E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.13e-006       2.4          1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement