ChemSpider 2D Image | 6-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine | C20H22N6O

6-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC20H22N6O
  • Average mass362.428 Da
  • Monoisotopic mass362.185516 Da
  • ChemSpider ID929616

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

1,3,5-Triazine-2,4-diamine, 6-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N2-(4-methoxyphenyl)- [ACD/Index Name]
6-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-N-(4-methoxyphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-N-(4-méthoxyphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
(4Z)-6-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-4-[(4-methoxyphenyl)imino]-4,5-dihydro-1,3,5-triazin-2-amine
[4-amino-6-(2-1,2,3,4-tetrahydroisoquinolylmethyl)(1,3,5-triazin-2-yl)](4-methoxyphenyl)amine
1,3,5-triazine-2,4-diamine, 6-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N-(4-methoxyphenyl)-
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
6-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
6-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07529027 [DBID]
MLS000115548 [DBID]
SMR000092631 [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: 610.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.0±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 38.72
    ACD/KOC (pH 5.5): 395.51
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.86
    ACD/KOC (pH 7.4): 754.39
    Polar Surface Area: 89 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 71.2±3.0 dyne/cm
    Molar Volume: 277.6±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) =  3.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  525.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
        Subcooled liquid VP: 6.21E-009 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):  81.87
           log Kow used: 3.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.2109 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 :   3.76E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.639E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.29  (KowWin est)
      Log Kaw used:  -13.813  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.103
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0983
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4947  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7711  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5355
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7941
     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):  8.28E-007 Pa (6.21E-009 mm Hg)
      Log Koa (Koawin est  ): 17.103
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.62 
           Octanol/air (Koa) model:  3.11E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 229.1992 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.560 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.237E+005
          Log Koc:  5.092 
    
     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 = 1.515 (BCF = 32.73)
           log Kow used: 3.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.964E+012  hours   (1.235E+011 days)
        Half-Life from Model Lake : 3.234E+013  hours   (1.347E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.07  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.91  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       1.51e-007       1.12         1000       
       Water     5.42            4.32e+003    1000       
       Soil      94.3            8.64e+003    1000       
       Sediment  0.329           3.89e+004    0          
         Persistence Time: 7.21e+003 hr
    
    
    
    
                        

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