ChemSpider 2D Image | 1-[2-(1H-Imidazol-4-yl)ethyl]-3-(3-methylphenyl)urea | C13H16N4O

1-[2-(1H-Imidazol-4-yl)ethyl]-3-(3-methylphenyl)urea

  • Molecular FormulaC13H16N4O
  • Average mass244.292 Da
  • Monoisotopic mass244.132416 Da
  • ChemSpider ID12901324

More details:

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

1-[2-(1H-Imidazol-4-yl)ethyl]-3-(3-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[2-(1H-Imidazol-4-yl)ethyl]-3-(3-methylphenyl)urea [ACD/IUPAC Name]
1-[2-(1H-Imidazol-4-yl)éthyl]-3-(3-méthylphényl)urée [French] [ACD/IUPAC Name]
3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(3-METHYLPHENYL)UREA
925174-35-2 [RN]
Urea, N-[2-(1H-imidazol-4-yl)ethyl]-N'-(3-methylphenyl)- [ACD/Index Name]
1-(2-(1H-Imidazol-5-yl)ethyl)-3-(m-tolyl)urea
3-[2-(3H-IMIDAZOL-4-YL)ETHYL]-1-(3-METHYLPHENYL)UREA
MFCD21497116 [MDL number]
N-[2-(1H-imidazol-4-yl)ethyl]-N'-(3-methylphenyl)urea
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 479.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.5±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.78
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 4.95
    ACD/KOC (pH 7.4): 89.72
    Polar Surface Area: 70 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 196.4±3.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.04E-008 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):  514
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.97 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 :   3.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7406
   Biowin2 (Non-Linear Model)     :   0.6668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0698
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2041
 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):  6.72E-006 Pa (5.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9950 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  302.5
      Log Koc:  2.481 

 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 = 0.828 (BCF = 6.727)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+010  hours   (1.048E+009 days)
    Half-Life from Model Lake : 2.743E+011  hours   (1.143E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       8.84e-006       1.24         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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