ChemSpider 2D Image | 2-Amino-6-methyl-4-(4-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile | C16H16N4

2-Amino-6-methyl-4-(4-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID579283

More details:

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

2-Amino-6-methyl-4-(4-pyridinyl)-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-Amino-6-méthyl-4-(4-pyridinyl)-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-Amino-6-methyl-4-(4-pyridinyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-amino-5,6,7,8-tetrahydro-6-methyl-4-(4-pyridinyl)- [ACD/Index Name]
2-amino-6-methyl-4-(4-pyridyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-amino-6-methyl-4-(pyridin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-amino-6-methyl-4-pyridin-4-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-Amino-6-methyl-4-pyridin-4-yl-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
642008-80-8 [RN]

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

MLS000082829 [DBID]
SMR000047123 [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: 484.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 76.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 111.87
    ACD/KOC (pH 5.5): 1018.77
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 111.89
    ACD/KOC (pH 7.4): 1018.88
    Polar Surface Area: 76 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 211.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  28.53
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13586 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.596E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7741
   Biowin2 (Non-Linear Model)     :   0.9056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6953
 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):  0.000241 Pa (1.81E-006 mm Hg)
  Log Koa (Koawin est  ): 14.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.31 
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2209 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.498750 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.668 Hrs
   Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.83E+004
      Log Koc:  4.452 

 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 = 1.620 (BCF = 41.72)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.01E+009  hours   (2.087E+008 days)
    Half-Life from Model Lake : 5.465E+010  hours   (2.277E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       2.32e-006       1.73         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement