ChemSpider 2D Image | 2-Amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methylnicotinonitrile | C17H19N3O2

2-Amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methylnicotinonitrile

  • Molecular FormulaC17H19N3O2
  • Average mass297.352 Da
  • Monoisotopic mass297.147736 Da
  • ChemSpider ID567095

More details:

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

2-Amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methylnicotinonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methylnicotinonitrile [ACD/IUPAC Name]
2-Amino-4-(3,4-diméthoxyphényl)-6-éthyl-5-méthylnicotinonitrile [French] [ACD/IUPAC Name]
2-amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methylpyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-amino-4-(3,4-dimethoxyphenyl)-6-ethyl-5-methyl- [ACD/Index Name]
2-Amino-4-(3,4-dimethoxy-phenyl)-6-ethyl-5-methyl-nicotinonitrile
331980-12-2 [RN]
MFCD01156979 [MDL number]

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

A3937/0167602 [DBID]
BAS 00727670 [DBID]
MLS000068321 [DBID]
SMR000001525 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 459.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.30
    ACD/KOC (pH 5.5): 892.98
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.92
    ACD/KOC (pH 7.4): 898.89
    Polar Surface Area: 81 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 248.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-007 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):  5.579
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8978
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8446  (months      )
   Biowin4 (Primary Survey Model) :   3.2436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1101
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5368
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  2.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7916 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2857
      Log Koc:  3.456 

 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 = 2.089 (BCF = 122.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.615E+010  hours   (4.006E+009 days)
    Half-Life from Model Lake : 1.049E+012  hours   (4.371E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.79e-007       5.61         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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