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ChemSpider 2D Image | methyl 2-methoxy-6-methylaminopyridine-3-carboxylate | C9H12N2O3

methyl 2-methoxy-6-methylaminopyridine-3-carboxylate

  • Molecular FormulaC9H12N2O3
  • Average mass196.203 Da
  • Monoisotopic mass196.084793 Da
  • ChemSpider ID8949574

More details:

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

187480-13-3 [RN]
2-Méthoxy-6-(méthylamino)nicotinate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-methoxy-6-(methylamino)-, methyl ester [ACD/Index Name]
methyl 2-methoxy-6-(methylamino)pyridine-3-carboxylate
methyl 2-methoxy-6-methylaminopyridine-3-carboxylate
Methyl-2-methoxy-6-(methylamino)nicotinat [German] [ACD/IUPAC Name]
[187480-13-3] [RN]
3-Pyridinecarboxylic acid, 2-methoxy-6-(methylamino)-, methyl ester (9CI)
3-pyridinecarboxylic acid,2-methoxy-6-(methylamino)-,methyl ester
3-Pyridinecarboxylicacid, 2-methoxy-6-(methylamino)-, methyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 311.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 141.9±27.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.84
    ACD/KOC (pH 5.5): 262.25
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.94
    ACD/KOC (pH 7.4): 263.85
    Polar Surface Area: 60 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 164.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000908  (Modified Grain method)
    Subcooled liquid VP: 0.00316 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):  1220
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0378e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5719
   Biowin2 (Non-Linear Model)     :   0.9528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4939
   Biowin6 (MITI Non-Linear Model):   0.3192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1196
 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):  0.421 Pa (0.00316 mm Hg)
  Log Koa (Koawin est  ): 10.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-006 
       Octanol/air (Koa) model:  0.0219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000257 
       Mackay model           :  0.000569 
       Octanol/air (Koa) model:  0.636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9934 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.13
      Log Koc:  1.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.719 (BCF = 5.239)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.316E+007  hours   (1.798E+006 days)
    Half-Life from Model Lake : 4.709E+008  hours   (1.962E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000193        8.28         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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