ChemSpider 2D Image | 6-[(4-Benzyl-1-piperidinyl)methyl]-N-phenyl-1,3,5-triazine-2,4-diamine | C22H26N6

6-[(4-Benzyl-1-piperidinyl)methyl]-N-phenyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC22H26N6
  • Average mass374.482 Da
  • Monoisotopic mass374.221893 Da
  • ChemSpider ID1022848

More details:

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

1,3,5-triazin-2-amine, 4,5-dihydro-4-(phenylimino)-6-[[4-(phenylmethyl)-1-piperidinyl]methyl]-, (4Z)-
1,3,5-Triazine-2,4-diamine, N2-phenyl-6-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
6-[(4-Benzyl-1-piperidinyl)methyl]-N-phenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(4-Benzyl-1-piperidinyl)methyl]-N-phenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(4-Benzyl-1-pipéridinyl)méthyl]-N-phényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
(4-amino-6-{[4-benzylpiperidyl]methyl}(1,3,5-triazin-2-yl))phenylamine
(4Z)-6-[(4-benzylpiperidin-1-yl)methyl]-4-(phenylimino)-4,5-dihydro-1,3,5-triazin-2-amine
[4-Amino-6-(4-benzyl-piperidin-1-ylmethyl)-1H-[1,3,5]triazin-2-ylidene]-phenyl-amine
[4-amino-6-[(4-benzylpiperidino)methyl]-s-triazin-2-yl]-phenyl-amine
1,3,5-triazine-2,4-diamine, N-phenyl-6-[[4-(phenylmethyl)-1-piperidinyl]methyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42284700 [DBID]
MLS000536256 [DBID]
SMR000143294 [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: 598.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.7±30.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 86.57
    ACD/KOC (pH 5.5): 569.98
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.37
    ACD/KOC (pH 7.4): 2221.37
    Polar Surface Area: 80 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 302.1±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  3.725
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59386 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 :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2169
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5702  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6864  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6232
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9603
 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):  4.61E-007 Pa (3.46E-009 mm Hg)
  Log Koa (Koawin est  ): 16.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5 
       Octanol/air (Koa) model:  2.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.5296 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+006
      Log Koc:  6.029 

 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 = 2.659 (BCF = 455.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.33E+010  hours   (2.637E+009 days)
    Half-Life from Model Lake : 6.905E+011  hours   (2.877E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       1.06e-005       1            1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.57            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

    Click to predict properties on the Chemicalize site


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