ChemSpider 2D Image | 1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amine | C15H14N4

1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amine

  • Molecular FormulaC15H14N4
  • Average mass250.298 Da
  • Monoisotopic mass250.121841 Da
  • ChemSpider ID722715

More details:

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

1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amin [German] [ACD/IUPAC Name]
1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-amine [ACD/IUPAC Name]
1-Benzyl-4-phényl-1H-1,2,3-triazol-5-amine [French] [ACD/IUPAC Name]
1H-1,2,3-Triazol-5-amine, 4-phenyl-1-(phenylmethyl)- [ACD/Index Name]
32515-07-4 [RN]
MFCD01109235 [MDL number]
[32515-07-4] [RN]
1-benzyl-4-phenyl-1H-1,2,3-triazol-5-amine (en)
1-benzyl-4-phenyl-1H-1,2,3-triazol-5-ylamine
3-benzyl-5-phenyl-1,2,3-triazol-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-646/12709033 [DBID]
ZINC00347909 [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: 479.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.6±29.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 76.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.07
    ACD/KOC (pH 5.5): 329.09
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.08
    ACD/KOC (pH 7.4): 329.12
    Polar Surface Area: 57 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 205.6±7.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-006 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):  167.4
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -8.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.7587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0330
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.0283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2664 E-12 cm3/molecule-sec
      Half-Life =     1.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.523E+004
      Log Koc:  4.814 

 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 = 1.237 (BCF = 17.26)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+007  hours   (5.498E+005 days)
    Half-Life from Model Lake : 1.439E+008  hours   (5.998E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000876        27.7         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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