ChemSpider 2D Image | 3-Amino-6-isobutyl-4-(2-methoxyphenyl)-2-pyridinecarbonitrile | C17H19N3O

3-Amino-6-isobutyl-4-(2-methoxyphenyl)-2-pyridinecarbonitrile

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID584990

More details:

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

2-Pyridinecarbonitrile, 3-amino-4-(2-methoxyphenyl)-6-(2-methylpropyl)- [ACD/Index Name]
3-Amino-6-isobutyl-4-(2-methoxyphenyl)-2-pyridincarbonitril [German] [ACD/IUPAC Name]
3-Amino-6-isobutyl-4-(2-methoxyphenyl)-2-pyridinecarbonitrile [ACD/IUPAC Name]
3-Amino-6-isobutyl-4-(2-méthoxyphényl)-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Amino-6-isobutyl-4-(2-methoxyphenyl)pyridine-2-carbonitrile
376624-09-8 [RN]
3-amino-4-(2-methoxyphenyl)-6-(2-methylpropyl)pyridine-2-carbonitrile
3-Amino-6-isobutyl-4-(2-methoxy-phenyl)-pyridine-2-carbonitrile
AZZNQCRYMXDKIZ-UHFFFAOYSA-N

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

AK-968/15256829 [DBID]
EU-0008188 [DBID]
ZINC00033554 [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: 411.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.4±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 82.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.55
    ACD/KOC (pH 5.5): 1881.31
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.57
    ACD/KOC (pH 7.4): 1881.41
    Polar Surface Area: 72 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 54.9±5.0 dyne/cm
    Molar Volume: 243.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  5.087
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0129  (months      )
   Biowin4 (Primary Survey Model) :   3.2581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1133
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3738
 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):  0.0001 Pa (7.5E-007 mm Hg)
  Log Koa (Koawin est  ): 14.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5786 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6780
      Log Koc:  3.831 

 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 = 2.208 (BCF = 161.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.483E+009  hours   (1.451E+008 days)
    Half-Life from Model Lake : 3.799E+010  hours   (1.583E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       3.28e-006       13.8         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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