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ChemSpider 2D Image | 1-{5,5-Dimethyl-1-[2-(4-morpholinyl)ethyl]-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylurea | C24H31N5O4


  • Molecular FormulaC24H31N5O4
  • Average mass453.534 Da
  • Monoisotopic mass453.237610 Da
  • ChemSpider ID4100324

More details:

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

1-{5,5-Dimethyl-1-[2-(4-morpholinyl)ethyl]-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-{5,5-Dimethyl-1-[2-(4-morpholinyl)ethyl]-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylurea [ACD/IUPAC Name]
1-{5,5-Diméthyl-1-[2-(4-morpholinyl)éthyl]-2-oxo-3-phényl-4-imidazolidinyl}-1-hydroxy-3-phénylurée [French] [ACD/IUPAC Name]
383157-20-8 [RN]
Urea, N-[5,5-dimethyl-1-[2-(4-morpholinyl)ethyl]-2-oxo-3-phenyl-4-imidazolidinyl]-N-hydroxy-N'-phenyl- [ACD/Index Name]

    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: 1.662
    Molar Refractivity: 125.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 20.65
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 19.98
    ACD/KOC (pH 7.4): 271.62
    Polar Surface Area: 89 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 339.3±5.0 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) =  2.11
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  657.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  286.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.69E-018  (Modified Grain method)
        Subcooled liquid VP: 2.13E-015 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):  22.45
           log Kow used: 2.11 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  117.89 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.151E-020 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.11  (KowWin est)
      Log Kaw used:  -21.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.405
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0513
       Biowin2 (Non-Linear Model)     :   0.0007
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7653  (months      )
       Biowin4 (Primary Survey Model) :   2.7520  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3797
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8960
     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):  2.84E-013 Pa (2.13E-015 mm Hg)
      Log Koa (Koawin est  ): 23.405
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.06E+007 
           Octanol/air (Koa) model:  6.24E+010 
       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 = 239.2939 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.536 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    :  2.081E+004
          Log Koc:  4.318 
     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 = 0.923 (BCF = 8.368)
           log Kow used: 2.11 (estimated)
     Volatilization from Water:
        Henry LC:  1.24E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.006E+020  hours   (4.19E+018 days)
        Half-Life from Model Lake : 1.097E+021  hours   (4.571E+019 days)
     Removal In Wastewater Treatment:
        Total removal:               2.36  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.26  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       7.35e-008       1.07         1000       
       Water     20.9            1.44e+003    1000       
       Soil      79              2.88e+003    1000       
       Sediment  0.0949          1.3e+004     0          
         Persistence Time: 2e+003 hr

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