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ChemSpider 2D Image | 1-(3-Methoxyphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide | C17H16N4O2

1-(3-Methoxyphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC17H16N4O2
  • Average mass308.335 Da
  • Monoisotopic mass308.127319 Da
  • ChemSpider ID17582620

More details:

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

1-(3-Methoxyphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-5-méthyl-N-phényl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(3-methoxyphenyl)-5-methyl-N-phenyl- [ACD/Index Name]
1-(3-methoxyphenyl)-5-methyl-N-phenyltriazole-4-carboxamide
924840-40-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.631
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.92
    ACD/KOC (pH 5.5): 337.75
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.92
    ACD/KOC (pH 7.4): 337.67
    Polar Surface Area: 69 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 247.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  22.16
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1256
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6458
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 17.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  1.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8398 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8934
      Log Koc:  3.951 

 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 = 1.730 (BCF = 53.67)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+013  hours   (5.302E+011 days)
    Half-Life from Model Lake : 1.388E+014  hours   (5.784E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.15e-008       5.05         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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