ChemSpider 2D Image | 1-Butyl-3-{2-[3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy]-6-methylphenyl}urea | C26H34N4O2

1-Butyl-3-{2-[3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy]-6-methylphenyl}urea

  • Molecular FormulaC26H34N4O2
  • Average mass434.574 Da
  • Monoisotopic mass434.268188 Da
  • ChemSpider ID116900

More details:






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

1-Butyl-3-{2-[3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy]-6-methylphenyl}harnstoff [German] [ACD/IUPAC Name]
1-Butyl-3-{2-[3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy]-6-methylphenyl}urea [ACD/IUPAC Name]
1-Butyl-3-{2-[3-(5-éthyl-4-phényl-1H-imidazol-1-yl)propoxy]-6-méthylphényl}urée [French] [ACD/IUPAC Name]
Urea, N-butyl-N'-[2-[3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy]-6-methylphenyl]- [ACD/Index Name]
141799-76-0 [RN]
1-Butyl-3-{2-[3-(5-ethyl-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-urea
3-BUTYL-1-{2-[3-(5-ETHYL-4-PHENYLIMIDAZOL-1-YL)PROPOXY]-6-METHYLPHENYL}UREA
E5324
MFCD00918077
n-Butyl-N'-(2-(3-(5-ethyl-4-phenyl-1H-imidazol-1-yl)propoxy)-6-methylphenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E 5324 [DBID]
E-5324 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.3±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 129.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 428.76
ACD/KOC (pH 5.5): 932.49
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 11038.85
ACD/KOC (pH 7.4): 24007.94
Polar Surface Area: 68 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 391.3±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-015  (Modified Grain method)
    Subcooled liquid VP: 5.94E-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):  0.002728
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0184
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4411
 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):  7.92E-010 Pa (5.94E-012 mm Hg)
  Log Koa (Koawin est  ): 19.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+003 
       Octanol/air (Koa) model:  2.78E+006 
   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 = 148.5474 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 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    :  3.199E+005
      Log Koc:  5.505 

 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 = 4.561 (BCF = 3.635e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.36E+010  hours   (3.483E+009 days)
    Half-Life from Model Lake :  9.12E+011  hours   (3.8E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00936         1.73         1000       
   Water     2.01            900          1000       
   Soil      37.4            1.8e+003     1000       
   Sediment  60.6            8.1e+003     0          
     Persistence Time: 3.55e+003 hr




                    

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