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

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

  • Molecular FormulaC24H21F2N5O2
  • Average mass449.453 Da
  • Monoisotopic mass449.166321 Da
  • ChemSpider ID17518985

More details:

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

1-{3,5-Bis[(4-fluorbenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-phenoxyethanon [German] [ACD/IUPAC Name]
1-{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-phenoxyethanone [ACD/IUPAC Name]
1-{3,5-Bis[(4-fluorobenzyl)amino]-1H-1,2,4-triazol-1-yl}-2-phénoxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,5-bis[[(4-fluorophenyl)methyl]amino]-1H-1,2,4-triazol-1-yl]-2-phenoxy- [ACD/Index Name]
1-[3,5-bis({[(4-fluorophenyl)methyl]amino})-1,2,4-triazol-1-yl]-2-phenoxyethanone
1-[3,5-bis({[(4-fluorophenyl)methyl]amino})-1H-1,2,4-triazol-1-yl]-2-phenoxyethan-1-one
1-[3,5-Bis-(4-fluoro-benzylamino)-[1,2,4]triazol-1-yl]-2-phenoxy-ethanone
1-[3,5-bis[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenoxyethanone
767345-12-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 653.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.9±34.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 121.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1408.38
    ACD/KOC (pH 5.5): 6243.34
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1408.79
    ACD/KOC (pH 7.4): 6245.13
    Polar Surface Area: 81 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 343.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-012  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.259
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.745E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2939
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0860  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5526
 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 (8.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  1.36E+006 
   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 =  49.2008 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.609 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    :  1.978E+006
      Log Koc:  6.296 

 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 = 2.693 (BCF = 493.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+013  hours   (4.577E+011 days)
    Half-Life from Model Lake : 1.198E+014  hours   (4.993E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       3.16e-007       5.22         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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