ChemSpider 2D Image | 4-(3,4-Dihydro-1(2H)-quinolinyl)-6-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-1,3,5-triazin-2-amine | C24H29N7O

4-(3,4-Dihydro-1(2H)-quinolinyl)-6-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-1,3,5-triazin-2-amine

  • Molecular FormulaC24H29N7O
  • Average mass431.533 Da
  • Monoisotopic mass431.243347 Da
  • ChemSpider ID11734550

More details:

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

1,3,5-Triazin-2-amine, 4-(3,4-dihydro-1(2H)-quinolinyl)-6-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
4-(3,4-Dihydro-1(2H)-chinolinyl)-6-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinoléinyl)-6-{[4-(2-méthoxyphényl)-1-pipérazinyl]méthyl}-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinolinyl)-6-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-(3,4-dihydro-2H-quinolin-1-yl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazin-2-amine
4-(3,4-Dihydro-2H-quinolin-1-yl)-6-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-[1,3,5]triazin-2-ylamine
4-(3,4-dihydroquinolin-1(2H)-yl)-6-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1,3,5-triazin-2-amine
4-{[4-(2-methoxyphenyl)piperazinyl]methyl}-6-(1,2,3,4-tetrahydroquinolyl)-1,3,5-triazine-2-ylamine
827007-16-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 675.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.3±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 5.67
    ACD/KOC (pH 5.5): 52.05
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 89.12
    ACD/KOC (pH 7.4): 818.61
    Polar Surface Area: 84 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 339.1±3.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  2.519
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -14.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1113
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2038  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5987
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2587
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 19.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  2.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.4978 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.231 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+006
      Log Koc:  6.058 

 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 = 2.493 (BCF = 311.1)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+013  hours   (5.886E+011 days)
    Half-Life from Model Lake : 1.541E+014  hours   (6.421E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       1.19e-006       0.774        1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

    Click to predict properties on the Chemicalize site


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