ChemSpider 2D Image | {5-[(4-Fluorobenzyl)amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl}(3,4,5-trimethoxyphenyl)methanone | C26H25FN4O4

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

  • Molecular FormulaC26H25FN4O4
  • Average mass476.500 Da
  • Monoisotopic mass476.185974 Da
  • ChemSpider ID2248475

More details:






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

{5-[(4-Fluorbenzyl)amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl}(3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
{5-[(4-Fluorobenzyl)amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl}(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
{5-[(4-Fluorobenzyl)amino]-3-(4-méthylphényl)-1H-1,2,4-triazol-1-yl}(3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-[[(4-fluorophenyl)methyl]amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N-(4-fluorobenzyl)-3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 678.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.8±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 129.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1439.96
ACD/KOC (pH 5.5): 6343.71
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1439.99
ACD/KOC (pH 7.4): 6343.83
Polar Surface Area: 88 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 377.7±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-013  (Modified Grain method)
    Subcooled liquid VP: 6.52E-011 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):  0.01597
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1909
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4798
 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):  8.69E-009 Pa (6.52E-011 mm Hg)
  Log Koa (Koawin est  ): 19.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  345 
       Octanol/air (Koa) model:  1.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0079 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.722E+006
      Log Koc:  6.236 

 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 = 3.630 (BCF = 4261)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.303E+012  hours   (3.043E+011 days)
    Half-Life from Model Lake : 7.967E+013  hours   (3.32E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       5.02e-006       2.45         1000       
   Water     1.75            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30.2            3.89e+004    0          
     Persistence Time: 1.16e+004 hr




                    

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