ChemSpider 2D Image | Methyl 5-cyano-6-(2,6-dimethyl-4-morpholinyl)-2-methylnicotinate | C15H19N3O3

Methyl 5-cyano-6-(2,6-dimethyl-4-morpholinyl)-2-methylnicotinate

  • Molecular FormulaC15H19N3O3
  • Average mass289.330 Da
  • Monoisotopic mass289.142639 Da
  • ChemSpider ID2049628

More details:

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

306979-98-6 [RN]
3-Pyridinecarboxylic acid, 5-cyano-6-(2,6-dimethyl-4-morpholinyl)-2-methyl-, methyl ester [ACD/Index Name]
5-Cyano-6-(2,6-diméthyl-4-morpholinyl)-2-méthylnicotinate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-cyano-6-(2,6-dimethyl-4-morpholinyl)-2-methyl-3-pyridinecarboxylate
Methyl 5-cyano-6-(2,6-dimethyl-4-morpholinyl)-2-methylnicotinate [ACD/IUPAC Name]
Methyl-5-cyan-6-(2,6-dimethyl-4-morpholinyl)-2-methylnicotinat [German] [ACD/IUPAC Name]
methyl 5-cyano-6-(2,6-dimethylmorpholin-4-yl)-2-methylpyridine-3-carboxylate
methyl 5-cyano-6-(2,6-dimethylmorpholino)-2-methylnicotinate
METHYL-5-CYANO-6-(2,6-DIMETHYLMORPHOLINO)-2-METHYLNICOTINATE
MFCD00793614 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 465.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.2±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.92
    ACD/KOC (pH 5.5): 415.20
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.92
    ACD/KOC (pH 7.4): 415.20
    Polar Surface Area: 75 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 237.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-007  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  68.97
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4385
   Biowin2 (Non-Linear Model)     :   0.7131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0651  (months      )
   Biowin4 (Primary Survey Model) :   3.2090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2652
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5501
 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):  0.00115 Pa (8.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0864 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1894 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.47
      Log Koc:  1.596 

 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 = 1.146 (BCF = 14)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+010  hours   (4.462E+008 days)
    Half-Life from Model Lake : 1.168E+011  hours   (4.868E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.22e-007       5.01         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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