ChemSpider 2D Image | 6-[(4-Benzyl-1-piperazinyl)methyl]-N-phenyl-1,3,5-triazine-2,4-diamine | C21H25N7

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

  • Molecular FormulaC21H25N7
  • Average mass375.470 Da
  • Monoisotopic mass375.217133 Da
  • ChemSpider ID1427482

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-piperazinyl]methyl]-, (4Z)-
1,3,5-Triazine-2,4-diamine, N2-phenyl-6-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
6-[(4-Benzyl-1-piperazinyl)methyl]-N-phenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(4-Benzyl-1-piperazinyl)methyl]-N-phenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(4-Benzyl-1-pipérazinyl)méthyl]-N-phényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
(4-amino-6-{[4-benzylpiperazinyl]methyl}(1,3,5-triazin-2-yl))phenylamine
(4Z)-6-[(4-benzylpiperazin-1-yl)methyl]-4-(phenylimino)-4,5-dihydro-1,3,5-triazin-2-amine
1,3,5-triazine-2,4-diamine, N-phenyl-6-[[4-(phenylmethyl)-1-piperazinyl]methyl]-
6-(4-Benzyl-piperazin-1-ylmethyl)-N-phenyl-[1,3,5]triazine-2,4-diamine
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000559170 [DBID]
SMR000149486 [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: 604.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.6±34.3 °C
    Index of Refraction: 1.688
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 2.75
    ACD/KOC (pH 5.5): 38.42
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.71
    ACD/KOC (pH 7.4): 317.23
    Polar Surface Area: 83 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 293.2±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  274.5
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.21 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 :   3.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -15.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4655  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9602
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 18.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  6.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.9989 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.387 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.53E+005
      Log Koc:  5.656 

 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 = 0.970 (BCF = 9.322)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+014  hours   (1.247E+013 days)
    Half-Life from Model Lake : 3.266E+015  hours   (1.361E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       5.54e-009       0.746        1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 5.01e+003 hr

    Click to predict properties on the Chemicalize site


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