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Search term: QPVHQQKCGDFPQA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-(4-{[4-(Benzyloxy)benzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine | C23H23N5O

N-(4-{[4-(Benzyloxy)benzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID848989

More details:






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

1H-1,2,4-Triazol-5-amine, N-[[4-[[[4-(phenylmethoxy)phenyl]methyl]amino]phenyl]methyl]- [ACD/Index Name]
N-(4-{[4-(Benzyloxy)benzyl]amino}benzyl)-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
N-(4-{[4-(Benzyloxy)benzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
N-(4-{[4-(Benzyloxy)benzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
[4-(4-Benzyloxy-benzylamino)-benzyl]-(2H-[1,2,4]triazol-3-yl)-amine
708287-51-8 [RN]
AC1LJSXA
AGN-PC-0JYW43
AKOS001477751
MCULE-2705151951
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42165773 [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: 633.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 116.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 418.26
    ACD/KOC (pH 5.5): 2552.89
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 456.65
    ACD/KOC (pH 7.4): 2787.22
    Polar Surface Area: 75 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 299.2±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) =  4.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  574.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
        Subcooled liquid VP: 3.3E-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):  0.7808
           log Kow used: 4.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.65119 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.86E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.185E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.31  (KowWin est)
      Log Kaw used:  -14.932  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.242
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3565
       Biowin2 (Non-Linear Model)     :   0.0969
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0413  (months      )
       Biowin4 (Primary Survey Model) :   3.1568  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6068
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6814
     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):  4.4E-008 Pa (3.3E-010 mm Hg)
      Log Koa (Koawin est  ): 19.242
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  68.2 
           Octanol/air (Koa) model:  4.29E+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 = 108.2722 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.185 Hrs
       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    :  3.839E+006
          Log Koc:  6.584 
    
     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 = 2.621 (BCF = 417.8)
           log Kow used: 4.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.019E+013  hours   (1.675E+012 days)
        Half-Life from Model Lake : 4.385E+014  hours   (1.827E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              45.81  percent
        Total biodegradation:        0.44  percent
        Total sludge adsorption:    45.36  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       5.81e-007       2.37         1000       
       Water     8.04            1.44e+003    1000       
       Soil      86.9            2.88e+003    1000       
       Sediment  5.09            1.3e+004     0          
         Persistence Time: 3.01e+003 hr
    
    
    
    
                        

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