ChemSpider 2D Image | N'-{3,5-Dicyano-6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyridinyl}-N,N-dimethylimidoformamide | C19H20N8


  • Molecular FormulaC19H20N8
  • Average mass360.416 Da
  • Monoisotopic mass360.181091 Da
  • ChemSpider ID2045975
  • Double-bond stereo - Double-bond stereo

More details:

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

Methanimidamide, N'-[3,5-dicyano-6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyridinyl]-N,N-dimethyl- [ACD/Index Name]
N'-{3,5-Dicyan-6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyridinyl}-N,N-dimethylimidoformamid [German] [ACD/IUPAC Name]
N'-{3,5-Dicyano-6-[4-(2-pyridinyl)-1-piperazinyl]-2-pyridinyl}-N,N-dimethylimidoformamide [ACD/IUPAC Name]
N'-{3,5-Dicyano-6-[4-(2-pyridinyl)-1-pipérazinyl]-2-pyridinyl}-N,N-diméthylimidoformamide [French] [ACD/IUPAC Name]
337920-04-4 [RN]
MFCD00243890 [MDL number]

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

Bionet1_001765 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 644.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.4±34.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 107.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.45
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 2.12
    ACD/KOC (pH 7.4): 30.14
    Polar Surface Area: 95 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 291.1±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) =  2.15
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  520.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.65E-011  (Modified Grain method)
        Subcooled liquid VP: 8.51E-009 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):  436
           log Kow used: 2.15 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8421.2 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.05E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.233E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.15  (KowWin est)
      Log Kaw used:  -19.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.517
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4703
       Biowin2 (Non-Linear Model)     :   0.3674
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3000  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5839  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3833
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3137
     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):  1.13E-006 Pa (8.51E-009 mm Hg)
      Log Koa (Koawin est  ): 21.517
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.64 
           Octanol/air (Koa) model:  8.07E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 157.1290 E-12 cm3/molecule-sec
          Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.817 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.697E+005
          Log Koc:  5.230 
     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 = 0.952 (BCF = 8.958)
           log Kow used: 2.15 (estimated)
     Volatilization from Water:
        Henry LC:  1.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.059E+018  hours   (4.411E+016 days)
        Half-Life from Model Lake : 1.155E+019  hours   (4.812E+017 days)
     Removal In Wastewater Treatment:
        Total removal:               2.41  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.31  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       6.38e-013       1.63         1000       
       Water     19.4            4.32e+003    1000       
       Soil      80.5            8.64e+003    1000       
       Sediment  0.0964          3.89e+004    0          
         Persistence Time: 3.45e+003 hr

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