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ChemSpider 2D Image | Methyl 2-amino-4-(2-methoxyphenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate | C24H23N3O5

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

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID575720

More details:






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

2-Amino-4-(2-méthoxyphényl)-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-5,6-dihydro-4-(2-methoxyphenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-4-(2-methoxy-phenyl)-7-methyl-5-oxo-6-pyridin-3-ylmethyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylic acid methyl ester
758702-35-1 [RN]
methyl 2-amino-4-(2-methoxyphenyl)-7-methyl-5-oxo-6-(3-pyridylmethyl)-6-hydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
methyl 2-amino-4-(2-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
methyl 2-amino-4-(2-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate

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

MLS000080361 [DBID]
SMR000037428 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 680.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.10
ACD/KOC (pH 5.5): 159.33
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.17
ACD/KOC (pH 7.4): 195.63
Polar Surface Area: 104 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 318.6±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1040
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0558e+005 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 :   6.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -17.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7640
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9959  (months      )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0971
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0148
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  6.37E+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 = 152.6993 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 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    :  2.763E+004
      Log Koc:  4.441 

 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 = 0.707 (BCF = 5.09)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+016  hours   (7.961E+014 days)
    Half-Life from Model Lake : 2.084E+017  hours   (8.685E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       7.06e-009       0.532        1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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