ChemSpider 2D Image | N-[(E)-(3-Ethoxy-4-propoxyphenyl)methylene]-4H-1,2,4-triazol-4-amine | C14H18N4O2

N-[(E)-(3-Ethoxy-4-propoxyphenyl)methylene]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC14H18N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260965
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(3-Ethoxy-4-propoxyphenyl)-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(3-Ethoxy-4-propoxyphenyl)-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-(3-Éthoxy-4-propoxyphényl)-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-(3-ethoxy-4-propoxyphenyl)methylene]- [ACD/Index Name]
N-[(E)-(3-Ethoxy-4-propoxyphenyl)methylene]-4H-1,2,4-triazol-4-amine
(E)-1-(3-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
4-((1E)-2-(1,2,4-triazol-4-yl)-2-azavinyl)-2-ethoxy-1-propoxybenzene
691399-07-2 [RN]
c14h18n4o2

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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  795.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.081E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8808
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4669
   Biowin6 (MITI Non-Linear Model):   0.3640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6669
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 9.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.0199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7881 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.665E+004
      Log Koc:  4.564 

 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 = 0.505 (BCF = 3.2)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+006  hours   (4.602E+004 days)
    Half-Life from Model Lake : 1.205E+007  hours   (5.02E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00989         4.09         1000       
   Water     31.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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