ChemSpider 2D Image | 1-{1-[2-(1-Cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylurea | C26H32N4O3

1-{1-[2-(1-Cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylurea

  • Molecular FormulaC26H32N4O3
  • Average mass448.557 Da
  • Monoisotopic mass448.247437 Da
  • ChemSpider ID2846635

More details:

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

1-{1-[2-(1-Cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-{1-[2-(1-Cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl}-1-hydroxy-3-phenylurea [ACD/IUPAC Name]
1-{1-[2-(1-Cyclohexén-1-yl)éthyl]-5,5-diméthyl-2-oxo-3-phényl-4-imidazolidinyl}-1-hydroxy-3-phénylurée [French] [ACD/IUPAC Name]
1-{1-[2-(cyclohex-1-en-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl}-1-hydroxy-3-phenylurea
Urea, N-[1-[2-(1-cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl]-N-hydroxy-N'-phenyl- [ACD/Index Name]
{[1-(2-cyclohex-1-enylethyl)-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl](hydroxyamino)}-N-benzamide
1-[1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
304870-70-0 [RN]
N-[1-(2-cyclohex-1-en-1-ylethyl)-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-N-hydroxy-N'-phenylurea

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

A0901/0042291 [DBID]

    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: 1.652
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2778.52
    ACD/KOC (pH 5.5): 10150.72
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2492.75
    ACD/KOC (pH 7.4): 9106.72
    Polar Surface Area: 76 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 62.8±5.0 dyne/cm
    Molar Volume: 352.4±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-018  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.01229
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -15.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6062
   Biowin2 (Non-Linear Model)     :   0.1845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0398  (months      )
   Biowin4 (Primary Survey Model) :   3.0569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6374
 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):  3.97E-013 Pa (2.98E-015 mm Hg)
  Log Koa (Koawin est  ): 21.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+006 
       Octanol/air (Koa) model:  6E+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 = 180.9635 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.018E+005
      Log Koc:  5.955 

 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 = 3.892 (BCF = 7795)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+014  hours   (5.653E+012 days)
    Half-Life from Model Lake :  1.48E+015  hours   (6.167E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00405         0.441        1000       
   Water     2.98            1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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