ChemSpider 2D Image | N'-{5-[(3,4-Dimethylphenyl)amino]-1H-1,2,4-triazol-3-yl}-N,N-dimethylimidoformamide | C13H18N6

N'-{5-[(3,4-Dimethylphenyl)amino]-1H-1,2,4-triazol-3-yl}-N,N-dimethylimidoformamide

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID7905755
  • Double-bond stereo - Double-bond stereo


More details:






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

Methanimidamide, N'-[5-[(3,4-dimethylphenyl)amino]-1H-1,2,4-triazol-3-yl]-N,N-dimethyl- [ACD/Index Name]
MFCD00955039 [MDL number]
N'-{5-[(3,4-Dimethylphenyl)amino]-1H-1,2,4-triazol-3-yl}-N,N-dimethylimidoformamid [German] [ACD/IUPAC Name]
N'-{5-[(3,4-Dimethylphenyl)amino]-1H-1,2,4-triazol-3-yl}-N,N-dimethylimidoformamide [ACD/IUPAC Name]
N'-{5-[(3,4-Diméthylphényl)amino]-1H-1,2,4-triazol-3-yl}-N,N-diméthylimidoformamide [French] [ACD/IUPAC Name]
((1E)-2-{5-[(3,4-dimethylphenyl)amino](1H-1,2,4-triazol-3-yl)}-2-azavinyl)dime thylamine
((1E)-2-{5-[(3,4-dimethylphenyl)amino](1H-1,2,4-triazol-3-yl)}-2-azavinyl)dimethylamine
(E)-N'-{5-[(3,4-dimethylphenyl)amino]-1H-1,2,4-triazol-3-yl}-N,N-dimethylmethanimidamide
328287-36-1 [RN]
N'-(5-(3,4-DIMETHYLANILINO)-1H-1,2,4-TRIAZOL-3-YL)-N,N-DIMETHYLIMINOFORMAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 445.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 75.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 44.92
    ACD/KOC (pH 5.5): 511.16
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.83
    ACD/KOC (pH 7.4): 578.38
    Polar Surface Area: 69 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 215.8±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  177.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.6E-008  (Modified Grain method)
        Subcooled liquid VP: 2.13E-006 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):  1445
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.5493e+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 :   4.07E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.317E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -11.779  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.329
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5002
       Biowin2 (Non-Linear Model)     :   0.1959
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3436  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2296  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1564
       Biowin6 (MITI Non-Linear Model):   0.0052
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7966
     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):  0.000284 Pa (2.13E-006 mm Hg)
      Log Koa (Koawin est  ): 14.329
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0106 
           Octanol/air (Koa) model:  52.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.276 
           Mackay model           :  0.458 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 286.8436 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.848 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.912E+004
          Log Koc:  4.281 
    
     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 = 1.262 (BCF = 18.27)
           log Kow used: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.312E+010  hours   (9.634E+008 days)
        Half-Life from Model Lake : 2.522E+011  hours   (1.051E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       5.01e-007       0.895        1000       
       Water     15.6            900          1000       
       Soil      84.3            1.8e+003     1000       
       Sediment  0.14            8.1e+003     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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