ChemSpider 2D Image | Methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate | C23H20ClN3O4

Methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID2748322

More details:

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

2-Amino-4-(3-chlorophényl)-7-méthyl-5-oxo-6-(3-pyridinylméthyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carboxylic acid, 2-amino-4-(3-chlorophenyl)-5,6-dihydro-7-methyl-5-oxo-6-(3-pyridinylmethyl)-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate [ACD/IUPAC Name]
Methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
Methyl-2-amino-4-(3-chlorphenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carboxylat [German] [ACD/IUPAC Name]
836641-01-1 [RN]
methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-(3-pyridylmethyl)-6-hydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
methyl 2-amino-4-(3-chlorophenyl)-7-methyl-5-oxo-6-[(pyridin-3-yl)methyl]-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 685.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.1±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 115.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 23.15
    ACD/KOC (pH 5.5): 311.08
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.39
    ACD/KOC (pH 7.4): 381.49
    Polar Surface Area: 95 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 307.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-010 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):  322.2
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.476E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -16.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.1377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8376  (months      )
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1055
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4859
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 18.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  1.85E+006 
   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 = 129.2466 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 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    :  6.159E+004
      Log Koc:  4.790 

 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 = 1.141 (BCF = 13.83)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+015  hours   (6.389E+013 days)
    Half-Life from Model Lake : 1.673E+016  hours   (6.97E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       4.97e-008       0.559        1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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