ChemSpider 2D Image | 5-(Diphenylmethyl)-1H-1,2,4-triazol-3-amine | C15H14N4

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

  • Molecular FormulaC15H14N4
  • Average mass250.298 Da
  • Monoisotopic mass250.121841 Da
  • ChemSpider ID3507328

More details:

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

1H-1,2,4-Triazol-3-amine, 5-(diphenylmethyl)- [ACD/Index Name]
5-(Diphenylmethyl)-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
5-(Diphenylmethyl)-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
5-(Diphénylméthyl)-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
5-(diphenylmethyl)-4H-1,2,4-triazol-3-amine
502685-63-4 [RN]
5-benzhydryl-1H-1,2,4-triazol-3-amine
5-Benzhydryl-4H-[1,2,4]triazol-3-ylamine
5-benzhydryl-4H-1,2,4-triazol-3-amine
MFCD05182366 [MDL number]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 506.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 292.4±20.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.25
    ACD/KOC (pH 5.5): 571.09
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.94
    ACD/KOC (pH 7.4): 612.22
    Polar Surface Area: 68 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 199.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  77.93
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.649E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -9.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7055
   Biowin2 (Non-Linear Model)     :   0.8485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0410
 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):  7.45E-005 Pa (5.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2919 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (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 = 1.537 (BCF = 34.4)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+008  hours   (9.947E+006 days)
    Half-Life from Model Lake : 2.604E+009  hours   (1.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       8.99e-005       22.7         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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