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ChemSpider 2D Image | 5-(2-Furyl)-N-(4-methylphenyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide | C20H16N4O2

5-(2-Furyl)-N-(4-methylphenyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC20H16N4O2
  • Average mass344.367 Da
  • Monoisotopic mass344.127319 Da
  • ChemSpider ID20523811

More details:






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

1H-1,2,3-Triazole-4-carboxamide, 5-(2-furanyl)-N-(4-methylphenyl)-1-phenyl- [ACD/Index Name]
5-(2-Furyl)-N-(4-methylphenyl)-1-phenyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-(2-Furyl)-N-(4-methylphenyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-(2-Furyl)-N-(4-méthylphényl)-1-phényl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
5-(furan-2-yl)-N-(4-methylphenyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide
5-(furan-2-yl)-N-(4-methylphenyl)-1-phenyltriazole-4-carboxamide
5-Furan-2-yl-1-phenyl-1H-[1,2,3]triazole-4-carboxylic acid p-tolylamide
950255-31-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.84
ACD/KOC (pH 5.5): 884.62
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.80
ACD/KOC (pH 7.4): 884.21
Polar Surface Area: 73 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 268.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-012  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  1.706
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.296E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9765
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0457
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0305
 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):  1.01E-007 Pa (7.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  9.27E+005 
   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 =  89.2025 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.57E+005
      Log Koc:  5.410 

 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 = 2.540 (BCF = 347)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+013  hours   (4.312E+011 days)
    Half-Life from Model Lake : 1.129E+014  hours   (4.703E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       1.4e-006        2.88         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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