ChemSpider 2D Image | 4-(Methoxymethyl)-6-methyl-2-[(2-phenylethyl)amino]nicotinonitrile | C17H19N3O

4-(Methoxymethyl)-6-methyl-2-[(2-phenylethyl)amino]nicotinonitrile

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID628607

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

3-Pyridinecarbonitrile, 4-(methoxymethyl)-6-methyl-2-[(2-phenylethyl)amino]- [ACD/Index Name]
4-(Methoxymethyl)-6-methyl-2-[(2-phenylethyl)amino]nicotinonitril [German] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-2-[(2-phenylethyl)amino]nicotinonitrile [ACD/IUPAC Name]
4-(Méthoxyméthyl)-6-méthyl-2-[(2-phényléthyl)amino]nicotinonitrile [French] [ACD/IUPAC Name]
370851-67-5 [RN]
4-(methoxymethyl)-6-methyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
4-(methoxymethyl)-6-methyl-2-[(2-phenylethyl)amino]pyridine-3-carbonitrile
4-Methoxymethyl-6-methyl-2-phenethylamino-nicotinonitrile
AC1LEYQ7
AGN-PC-0JVF9L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000534523 [DBID]
SMR000141958 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 470.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 377.31
    ACD/KOC (pH 5.5): 2424.44
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.53
    ACD/KOC (pH 7.4): 2451.56
    Polar Surface Area: 58 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 247.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  5.891
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  757.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -11.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4223
   Biowin2 (Non-Linear Model)     :   0.4100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0095  (months      )
   Biowin4 (Primary Survey Model) :   3.1076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2138
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0332
 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):  0.000488 Pa (3.66E-006 mm Hg)
  Log Koa (Koawin est  ): 15.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6126 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1516
      Log Koc:  3.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.151 (BCF = 141.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.215E+010  hours   (5.064E+008 days)
    Half-Life from Model Lake : 1.326E+011  hours   (5.525E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       4.92e-007       7.87         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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