ChemSpider 2D Image | {3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(4-methoxyphenyl)methanone | C24H21F2N5O2

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

  • Molecular FormulaC24H21F2N5O2
  • Average mass449.453 Da
  • Monoisotopic mass449.166321 Da
  • ChemSpider ID17518990

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}(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(4-methoxyphenyl)methanone [ACD/IUPAC Name]
{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3,5-bis[[(4-fluorophenyl)methyl]amino]-1H-1,2,4-triazol-1-yl](4-methoxyphenyl)- [ACD/Index Name]
[3,5-Bis-(4-fluoro-benzylamino)-[1,2,4]triazol-1-yl]-(4-methoxy-phenyl)-methanone
[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
767345-17-5 [RN]
N3,N5-bis[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-1,2,4-triazole-3,5-diamine
N3,N5-bis[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-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: 648.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 346.1±34.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 120.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1950.41
    ACD/KOC (pH 5.5): 7881.68
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1951.19
    ACD/KOC (pH 7.4): 7884.84
    Polar Surface Area: 81 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 342.9±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.0761
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -14.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4220
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7809
 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):  1.09E-007 Pa (8.2E-010 mm Hg)
  Log Koa (Koawin est  ): 19.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  1.5E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8562 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.927 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    :  1.857E+006
      Log Koc:  6.269 

 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 = 3.173 (BCF = 1488)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+013  hours   (1.203E+012 days)
    Half-Life from Model Lake : 3.149E+014  hours   (1.312E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       1.07e-007       5.85         1000       
   Water     2.85            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  14.8            3.89e+004    0          
     Persistence Time: 9.55e+003 hr

    Click to predict properties on the Chemicalize site


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