ChemSpider 2D Image | (E)-N-((2-(1H-imidazol-4-yl)ethylamino)(4,6-dimethylpyrimidin-2-ylamino)methylene)-4-methoxybenzamide | C20H23N7O2

(E)-N-((2-(1H-imidazol-4-yl)ethylamino)(4,6-dimethylpyrimidin-2-ylamino)methylene)-4-methoxybenzamide

  • Molecular FormulaC20H23N7O2
  • Average mass393.442 Da
  • Monoisotopic mass393.191315 Da
  • ChemSpider ID11993442

More details:

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

(E)-N-((2-(1H-imidazol-4-yl)ethylamino)(4,6-dimethylpyrimidin-2-ylamino)methylene)-4-methoxybenzamide
Benzamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][[2-(1H-imidazol-4-yl)ethyl]amino]methylene]-4-methoxy- [ACD/Index Name]
N-[(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino]{[2-(1H-imidazol-4-yl)ethyl]amino}methylen]-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino]{[2-(1H-imidazol-4-yl)ethyl]amino}methylene]-4-methoxybenzamide [ACD/IUPAC Name]
N-[(E)-[(4,6-Diméthyl-2-pyrimidinyl)amino]{[2-(1H-imidazol-4-yl)éthyl]amino}méthylène]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
N-[(E)-[(4,6-Dimethylpyrimidin-2-yl)amino]{[2-(1H-imidazol-4-yl)ethyl]amino}methylene]-4-methoxybenzamide
879625-98-6 [RN]
N-(4,6-Dimethyl-pyrimidin-2-yl)-N'-[2-(1H-imidazol-4-yl)-ethyl]-N''-(4-methoxy-benzoyl)-guanidine
N-(N'-(2-(1H-imidazol-5-yl)ethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl)-4-methoxybenzamide
N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-imidazol-4-yl)ethyl]amino}methylidene]-4-methoxybenzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 680.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 365.3±34.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.51
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 2.99
    ACD/KOC (pH 7.4): 53.25
    Polar Surface Area: 117 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 303.0±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-014  (Modified Grain method)
    Subcooled liquid VP: 9.46E-012 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):  221.6
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56405 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -17.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6224
   Biowin2 (Non-Linear Model)     :   0.3762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9121  (months      )
   Biowin4 (Primary Survey Model) :   3.0432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2863
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8506
 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):  1.26E-009 Pa (9.46E-012 mm Hg)
  Log Koa (Koawin est  ): 18.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  7.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2851 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.292E+004
      Log Koc:  4.360 

 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 = 0.365 (BCF = 2.317)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.177E+015  hours   (2.574E+014 days)
    Half-Life from Model Lake : 6.739E+016  hours   (2.808E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.29e-007       1.17         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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