ChemSpider 2D Image | 4-{2,5-Dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}-N,N-dimethylaniline | C17H20N6

4-{2,5-Dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}-N,N-dimethylaniline

  • Molecular FormulaC17H20N6
  • Average mass308.381 Da
  • Monoisotopic mass308.174957 Da
  • ChemSpider ID4506819

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{2,5-Dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{2,5-Dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{2,5-Diméthyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)méthyl]-1H-pyrrol-1-yl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
N-[(E)-{1-[4-(Dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene]-4H-1,2,4-triazol-4-amine
[1-(4-Dimethylamino-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-[1,2,4]triazol-4-yl-amine
340303-35-7 [RN]
4-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]-N,N-dimethylaniline
N-((1-[4-(DIMETHYLAMINO)PHENYL]-2,5-DIMETHYL-1H-PYRROL-3-YL)METHYLENE)-4H-1,2,4-TRIAZOL-4-AMINE
N-({1-[4-(dimethylamino)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylene)-4H-1,2,4-triazol-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00176944 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.3±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.84
    ACD/KOC (pH 5.5): 762.12
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.49
    ACD/KOC (pH 7.4): 768.76
    Polar Surface Area: 51 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 263.8±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 8.6E-007 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):  104
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.218E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -12.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5048
   Biowin2 (Non-Linear Model)     :   0.0802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1132  (months      )
   Biowin4 (Primary Survey Model) :   2.9777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7764
 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):  0.000115 Pa (8.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7416 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.006E+005
      Log Koc:  5.478 

 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 = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.096E+010  hours   (3.373E+009 days)
    Half-Life from Model Lake : 8.832E+011  hours   (3.68E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.76e-007       1.25         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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