ChemSpider 2D Image | Methyl 4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzoate | C11H10N4O2

Methyl 4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzoate

  • Molecular FormulaC11H10N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5257723

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(4H-1,2,4-Triazol-4-ylimino)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-, methyl ester [ACD/Index Name]
methyl 4-[(4H-1,2,4-triazol-4-ylimino)methyl]benzenecarboxylate
Methyl 4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]benzoat [German] [ACD/IUPAC Name]
(E)-methyl 4-(((4H-1,2,4-triazol-4-yl)imino)methyl)benzoate
305353-82-6 [RN]
4-([1,2,4]Triazol-4-yliminomethyl)-benzoic acid methyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl (e)-4-(((4h-1,2,4-triazol-4-yl)imino)methyl)benzoate
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    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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  1.743e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6651e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -7.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8306  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.3381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 7.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7438 E-12 cm3/molecule-sec
      Half-Life =     2.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+006  hours   (5.357E+004 days)
    Half-Life from Model Lake : 1.403E+007  hours   (5.844E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0162          68.6         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 584 hr

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