ChemSpider 2D Image | MFCD01827239 | C14H18N4O3

MFCD01827239

  • Molecular FormulaC14H18N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275593
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(3,5-Diméthyl-4H-1,2,4-triazol-4-yl)-1-(2,4,5-triméthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
3,5-Dimethyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylene]-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, 3,5-dimethyl-N-[(1E)-(2,4,5-trimethoxyphenyl)methylene]- [ACD/Index Name]
MFCD01827239
N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylidene]amine
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine
1-[(1E)-2-(3,5-dimethyl(1,2,4-triazol-4-yl))-2-azavinyl]-2,4,5-trimethoxybenzene
3,5-dimethyl-N-(2,4,5-trimethoxybenzylidene)-4H-1,2,4-triazol-4-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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) =  1.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
        Subcooled liquid VP: 1.11E-005 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):  1156
           log Kow used: 1.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1300.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.70E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.437E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.27  (KowWin est)
      Log Kaw used:  -8.957  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.227
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1144
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2335  (months      )
       Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5250
       Biowin6 (MITI Non-Linear Model):   0.3291
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2301
     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):  0.00148 Pa (1.11E-005 mm Hg)
      Log Koa (Koawin est  ): 10.227
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00203 
           Octanol/air (Koa) model:  0.00414 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0682 
           Mackay model           :  0.14 
           Octanol/air (Koa) model:  0.249 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 204.7008 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.627 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.101E+004
          Log Koc:  4.708 
    
     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 = 0.276 (BCF = 1.887)
           log Kow used: 1.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.695E+007  hours   (1.539E+006 days)
        Half-Life from Model Lake : 4.031E+008  hours   (1.679E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       0.000291        1.25         1000       
       Water     39.2            1.44e+003    1000       
       Soil      60.7            2.88e+003    1000       
       Sediment  0.0906          1.3e+004     0          
         Persistence Time: 1.37e+003 hr
    
    
    
    
                        

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