ChemSpider 2D Image | 1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone | C22H20N4O3

1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone

  • Molecular FormulaC22H20N4O3
  • Average mass388.419 Da
  • Monoisotopic mass388.153534 Da
  • ChemSpider ID1649660

More details:

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

1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
1-{5-[(2-Furylmethyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}-2-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-{5-[(2-Furylmethyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}-2-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-{5-[(2-Furylméthyl)amino]-3-phényl-1H-1,2,4-triazol-1-yl}-2-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-[(2-furanylmethyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)- [ACD/Index Name]
1-(5-{[(furan-2-yl)methyl]amino}-3-phenyl-1H-1,2,4-triazol-1-yl)-2-(4-methoxyphenyl)ethan-1-one
1-[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone
1-{5-[(Furan-2-ylmethyl)-amino]-3-phenyl-[1,2,4]triazol-1-yl}-2-(4-methoxy-phenyl)-ethanone
1-{5-[(furan-2-ylmethyl)amino]-3-phenyl-1,2,4-triazol-1-yl}-2-(4-methoxyphenyl)ethanone
1-{5-[(furan-2-ylmethyl)amino]-3-phenyl-1H-1,2,4-triazol-1-yl}-2-(4-methoxyphenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000097194 [DBID]
SMR000076772 [DBID]
ZINC02854724 [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: 613.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.5±34.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 110.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 375.96
    ACD/KOC (pH 5.5): 2426.00
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 375.97
    ACD/KOC (pH 7.4): 2426.05
    Polar Surface Area: 82 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 306.8±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  0.3239
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6435
   Biowin2 (Non-Linear Model)     :   0.5524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0949  (months      )
   Biowin4 (Primary Survey Model) :   3.1924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4183
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3994
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  2.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5387 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.771E+005
      Log Koc:  5.443 

 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 = 2.949 (BCF = 889.4)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.303E+010  hours   (3.043E+009 days)
    Half-Life from Model Lake : 7.967E+011  hours   (3.32E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       2.91e-005       1.83         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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