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ChemSpider 2D Image | 3-(4-Benzyl-1-piperazinyl)-1H-1,2,4-triazol-5-amine | C13H18N6

3-(4-Benzyl-1-piperazinyl)-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID1226717

More details:






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

1H-1,2,4-Triazol-5-amine, 3-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
3-(4-Benzyl-1-piperazinyl)-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperazinyl)-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
3-(4-Benzyl-1-pipérazinyl)-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
5-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-3-amine
1H-1,2,4-triazol-5-amine, 3-[4-(phenylmethyl)-1-piperazinyl]
3-(4-benzylpiperazin-1-yl)-1H-1,2,4-triazol-5-amine
5-(4-Benzyl-piperazin-1-yl)-2H-[1,2,4]triazol-3-ylamine
5-(4-Benzyl-piperazin-1-yl)-4H-[1,2,4]triazol-3-ylamine0.1H2O
5-(4-benzylpiperazino)-1H-1,2,4-triazol-3-amine
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 476.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.0±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.61
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 2.95
    ACD/KOC (pH 7.4): 72.24
    Polar Surface Area: 74 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 74.2±3.0 dyne/cm
    Molar Volume: 198.1±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) =  0.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  452.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.78E-009  (Modified Grain method)
        Subcooled liquid VP: 4.22E-007 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):  3.612e+004
           log Kow used: 0.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.3033e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.01E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.321E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.91  (KowWin est)
      Log Kaw used:  -14.085  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.995
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1084
       Biowin2 (Non-Linear Model)     :   0.0054
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0058  (months      )
       Biowin4 (Primary Survey Model) :   2.7955  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3194
       Biowin6 (MITI Non-Linear Model):   0.0016
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3378
     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):  5.63E-005 Pa (4.22E-007 mm Hg)
      Log Koa (Koawin est  ): 14.995
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0533 
           Octanol/air (Koa) model:  243 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.658 
           Mackay model           :  0.81 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.3674 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.049 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.498E+004
          Log Koc:  4.176 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.682E+012  hours   (1.951E+011 days)
        Half-Life from Model Lake : 5.107E+013  hours   (2.128E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       7.95e-009       2.1          1000       
       Water     44.3            1.44e+003    1000       
       Soil      55.6            2.88e+003    1000       
       Sediment  0.0931          1.3e+004     0          
         Persistence Time: 1.27e+003 hr
    
    
    
    
                        

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