ChemSpider 2D Image | 2-Amino-6-isobutyl-5-methyl-4-phenylnicotinonitrile | C17H19N3

2-Amino-6-isobutyl-5-methyl-4-phenylnicotinonitrile

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID654823

More details:

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

2-Amino-6-isobutyl-5-methyl-4-phenylnicotinonitril [German] [ACD/IUPAC Name]
2-Amino-6-isobutyl-5-methyl-4-phenylnicotinonitrile [ACD/IUPAC Name]
2-Amino-6-isobutyl-5-méthyl-4-phénylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-amino-5-methyl-6-(2-methylpropyl)-4-phenyl- [ACD/Index Name]
2-amino-5-methyl-6-(2-methylpropyl)-4-phenylpyridine-3-carbonitrile
353774-74-0 [RN]
AC1LF962
AGN-PC-0JVV18
CHEMBL1584290
GBNRFZRZBGGHHB-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/36800047 [DBID]
EU-0002316 [DBID]
MLS000532532 [DBID]
SMR000137471 [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: 431.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1519.96
    ACD/KOC (pH 5.5): 6582.19
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1529.53
    ACD/KOC (pH 7.4): 6623.60
    Polar Surface Area: 63 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 237.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.7094
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7773
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0536  (months      )
   Biowin4 (Primary Survey Model) :   3.1404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2198
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1218
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 14.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  88.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5875 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.575E+004
      Log Koc:  4.197 

 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 = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+008  hours   (7.541E+006 days)
    Half-Life from Model Lake : 1.974E+009  hours   (8.226E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       3.64e-005       10           1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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