ChemSpider 2D Image | 2-Methyl-3-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-2-furyl}benzoic acid | C15H12N4O3

2-Methyl-3-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-2-furyl}benzoic acid

  • Molecular FormulaC15H12N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5257805

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-3-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-2-furyl}benzoesäure [German] [ACD/IUPAC Name]
2-Methyl-3-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-2-furyl}benzoic acid [ACD/IUPAC Name]
Acide 2-méthyl-3-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)méthyl]-2-furyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-3-[5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-2-furanyl]- [ACD/Index Name]
2-Methyl-3-[5-([1,2,4]triazol-4-yliminomethyl)-furan-2-yl]-benzoic acid
2-methyl-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
2-methyl-3-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]furan-2-yl}benzoic acid
597544-88-2 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  486.8
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5682.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -11.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.8583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2969
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0950
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7096 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.419E+004
      Log Koc:  4.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.507E+009  hours   (2.295E+008 days)
    Half-Life from Model Lake : 6.008E+010  hours   (2.503E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.94e-005       2.89         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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