ChemSpider 2D Image | (E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(3-pyridinyl)methanimine | C10H11N5

(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(3-pyridinyl)methanimine

  • Molecular FormulaC10H11N5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275577

  • 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-(3-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-1-(3-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-N-(3,5-Diméthyl-4H-1,2,4-triazol-4-yl)-1-(3-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3,5-dimethyl-N-[(1E)-3-pyridinylmethylene]- [ACD/Index Name]
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-pyridin-3-ylmethanimine
3,5-dimethyl-N-(3-pyridinylmethylene)-4H-1,2,4-triazol-4-amine
3,5-Dimethyl-N-[(E)-pyridin-3-ylmethylene]-4H-1,2,4-triazol-4-amine
3,5-dimethyl-N-[(E)-pyridin-3-ylmethylidene]-4H-1,2,4-triazol-4-amine
304907-34-4 [RN]
4-((1E)-2-(3-pyridyl)-1-azavinyl)-3,5-dimethyl-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/08767020 [DBID]
BAS 00921662 [DBID]

    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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000427 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):  4.299e+005
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6065
   Biowin2 (Non-Linear Model)     :   0.4176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1860
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3850
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 8.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  7.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.00624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1898 E-12 cm3/molecule-sec
      Half-Life =     3.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6158
      Log Koc:  3.789 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+006  hours   (2.024E+005 days)
    Half-Life from Model Lake : 5.299E+007  hours   (2.208E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00235         80.5         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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