ChemSpider 2D Image | (E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine | C8H9N5

(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine

  • Molecular FormulaC8H9N5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5257634

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1-Methyl-1H-pyrrol-2-yl)-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(1-Methyl-1H-pyrrol-2-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-(1-Méthyl-1H-pyrrol-2-yl)-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
(E)-1-(1-methylpyrrol-2-yl)-N-(1,2,4-triazol-4-yl)methanimine
4H-1,2,4-Triazol-4-amine, N-[(1E)-(1-methyl-1H-pyrrol-2-yl)methylene]- [ACD/Index Name]
N-[(E)-(1-Methyl-1H-pyrrol-2-yl)methylene]-4H-1,2,4-triazol-4-amine
(1-Methyl-1H-pyrrol-2-ylmethylene)-[1,2,4]triazol-4-yl-amine
35554-73-5 [RN]
4-[(1E)-2-(1-methylpyrrol-2-yl)-1-azavinyl]-1,2,4-triazole
MTHLGJBUOHJHKG-VZUCSPMQSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31687016 [DBID]
ZINC00072937 [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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000472  (Modified Grain method)
    Subcooled liquid VP: 0.00229 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):  3603
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.376e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -6.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6641
   Biowin2 (Non-Linear Model)     :   0.6274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2227
   Biowin6 (MITI Non-Linear Model):   0.1612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3124
 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):  0.305 Pa (0.00229 mm Hg)
  Log Koa (Koawin est  ): 6.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-006 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000355 
       Mackay model           :  0.000785 
       Octanol/air (Koa) model:  9.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00057 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+005  hours   (8387 days)
    Half-Life from Model Lake : 2.196E+006  hours   (9.15E+004 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       0.0593          1.27         1000       
   Water     41.5            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 475 hr

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