ChemSpider 2D Image | 2-Amino-6-(4-methoxyphenyl)-4-phenylnicotinonitrile | C19H15N3O

2-Amino-6-(4-methoxyphenyl)-4-phenylnicotinonitrile

  • Molecular FormulaC19H15N3O
  • Average mass301.342 Da
  • Monoisotopic mass301.121521 Da
  • ChemSpider ID799437

More details:

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

2-Amino-6-(4-methoxyphenyl)-4-phenylnicotinonitril [German] [ACD/IUPAC Name]
2-Amino-6-(4-methoxyphenyl)-4-phenylnicotinonitrile [ACD/IUPAC Name]
2-Amino-6-(4-méthoxyphényl)-4-phénylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-amino-6-(4-methoxyphenyl)-4-phenyl- [ACD/Index Name]
111253-25-9 [RN]
2-Amino-6-(4-methoxyphenyl)-4-phenylnicotinonitril
2-amino-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
AC1LJ1UO
ACMC-20me63
AGN-PC-0JY068
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/04686018 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 530.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.5±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.86
    ACD/KOC (pH 5.5): 2252.03
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 342.42
    ACD/KOC (pH 7.4): 2268.99
    Polar Surface Area: 72 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 66.9±5.0 dyne/cm
    Molar Volume: 237.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-008 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):  1.58
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.299E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -12.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7828
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   3.3027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0261
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5617
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 16.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7476 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.811E+004
      Log Koc:  4.449 

 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 = 2.562 (BCF = 364.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+011  hours   (5.041E+009 days)
    Half-Life from Model Lake :  1.32E+012  hours   (5.5E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       1.93e-006       9.25         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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