ChemSpider 2D Image | 1-{5-[(4-Fluorobenzyl)amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl}-2-methoxyethanone | C19H19FN4O2

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

  • Molecular FormulaC19H19FN4O2
  • Average mass354.378 Da
  • Monoisotopic mass354.149200 Da
  • ChemSpider ID2245951

More details:

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

1-{5-[(4-Fluorbenzyl)amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl}-2-methoxyethanon [German] [ACD/IUPAC Name]
1-{5-[(4-Fluorobenzyl)amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl}-2-methoxyethanone [ACD/IUPAC Name]
1-{5-[(4-Fluorobenzyl)amino]-3-(4-méthylphényl)-1H-1,2,4-triazol-1-yl}-2-méthoxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-[[(4-fluorophenyl)methyl]amino]-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl]-2-methoxy- [ACD/Index Name]
1-[5-(4-Fluoro-benzylamino)-3-p-tolyl-[1,2,4]triazol-1-yl]-2-methoxy-ethanone
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
831205-02-8 [RN]
cid_2973644
N-(4-fluorobenzyl)-1-(methoxyacetyl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-amine

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

ZINC04813710 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.89
    ACD/KOC (pH 5.5): 1560.08
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.90
    ACD/KOC (pH 7.4): 1560.12
    Polar Surface Area: 69 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 282.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.71E-008 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):  5.282
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2677.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7576
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7906  (months      )
   Biowin4 (Primary Survey Model) :   3.1633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3797
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8951
 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):  1.03E-005 Pa (7.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1529 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8665
      Log Koc:  3.938 

 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 = 2.043 (BCF = 110.5)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+009  hours   (1.301E+008 days)
    Half-Life from Model Lake : 3.406E+010  hours   (1.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.8e-005        12.1         1000       
   Water     9.09            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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