ChemSpider 2D Image | N-{N-(4,6-Dimethyl-2-pyrimidinyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}-2-phenoxyacetamide | C25H26N6O2

N-{N-(4,6-Dimethyl-2-pyrimidinyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}-2-phenoxyacetamide

  • Molecular FormulaC25H26N6O2
  • Average mass442.513 Da
  • Monoisotopic mass442.211731 Da
  • ChemSpider ID4076471

More details:

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

acetamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][[2-(1H-indol-3-yl)ethyl]amino]methylene]-2-phenoxy-
Acetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][[2-(1H-indol-3-yl)ethyl]imino]methyl]-2-phenoxy- [ACD/Index Name]
N-[(E)-[(4,6-Dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylene]-2-phenoxyacetamide
N-{N-(4,6-Dimethyl-2-pyrimidinyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-{N-(4,6-Dimethyl-2-pyrimidinyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}-2-phenoxyacetamide [ACD/IUPAC Name]
N-{N-(4,6-Diméthyl-2-pyrimidinyl)-N'-[2-(1H-indol-3-yl)éthyl]carbamimidoyl}-2-phénoxyacétamide [French] [ACD/IUPAC Name]
(3E)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-4-[(2-indol-3-ylethyl)amino]-1-phenoxy-3-azabut-3-en-2-one
827009-11-0 [RN]
N-((1E)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylene)-2-phenoxyacetamide
N-(4,6-Dimethyl-pyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)-ethyl]-N''-(2-phenoxy-acetyl)-guanidine
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 127.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 512.74
    ACD/KOC (pH 5.5): 3028.87
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 512.94
    ACD/KOC (pH 7.4): 3030.08
    Polar Surface Area: 104 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 350.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-016  (Modified Grain method)
    Subcooled liquid VP: 8.62E-013 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):  0.4714
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -17.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7714  (months      )
   Biowin4 (Primary Survey Model) :   3.1828  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2237
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4765
 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):  1.15E-010 Pa (8.62E-013 mm Hg)
  Log Koa (Koawin est  ): 21.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+004 
       Octanol/air (Koa) model:  7.31E+008 
   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 = 268.1399 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.720 Min
   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    :  5.248E+005
      Log Koc:  5.720 

 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 = 2.498 (BCF = 314.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+016  hours   (4.424E+014 days)
    Half-Life from Model Lake : 1.158E+017  hours   (4.826E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.2e-006        0.957        1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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