ChemSpider 2D Image | {3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(2-methylphenyl)methanone | C24H21F2N5O

{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(2-methylphenyl)methanone

  • Molecular FormulaC24H21F2N5O
  • Average mass433.453 Da
  • Monoisotopic mass433.171417 Da
  • ChemSpider ID17519003

More details:

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

{3,5-Bis[(4-fluorbenzyl)amino]-1H-1,2,4-triazol-1-yl}(2-methylphenyl)methanon [German] [ACD/IUPAC Name]
{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(2-methylphenyl)methanone [ACD/IUPAC Name]
{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(2-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3,5-bis[[(4-fluorophenyl)methyl]amino]-1H-1,2,4-triazol-1-yl](2-methylphenyl)- [ACD/Index Name]
[3,5-Bis-(4-fluoro-benzylamino)-[1,2,4]triazol-1-yl]-o-tolyl-methanone
[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
767345-35-7 [RN]
N3,N5-bis[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)-1,2,4-triazole-3,5-diamine
N3,N5-bis[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)-1H-1,2,4-triazole-3,5-diamine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 633.1±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: 336.7±34.3 °C
    Index of Refraction: 1.629
    Molar Refractivity: 119.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1440.75
    ACD/KOC (pH 5.5): 6345.71
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1441.17
    ACD/KOC (pH 7.4): 6347.55
    Polar Surface Area: 72 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 336.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.03836
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -13.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4916
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8294
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2512
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 18.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  2.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1999 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.314E+006
      Log Koc:  6.635 

 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 = 3.532 (BCF = 3403)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+012  hours   (6.325E+010 days)
    Half-Life from Model Lake : 1.656E+013  hours   (6.9E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       8.15e-007       9.1          1000       
   Water     1.97            4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  27.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

    Click to predict properties on the Chemicalize site


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