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ChemSpider 2D Image | 2-[3-Cyclohexyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamide | C26H31N3O3

2-[3-Cyclohexyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamide

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID3186580

More details:

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

2-[3-Cyclohexyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[3-Cyclohexyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamide [ACD/IUPAC Name]
2-[3-Cyclohexyl-1-(4-méthylphényl)-2,5-dioxo-4-imidazolidinyl]-N-(4-éthylphényl)acétamide [French] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 3-cyclohexyl-N-(4-ethylphenyl)-1-(4-methylphenyl)-2,5-dioxo- [ACD/Index Name]
1024612-77-8 [RN]
2-(3-Cyclohexyl-2,5-dioxo-1-p-tolyl-imidazolidin-4-yl)-N-(4-ethyl-phenyl)-acetamide
2-[3-cyclohexyl-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-ethylphenyl)acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.616
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2211.79
    ACD/KOC (pH 5.5): 8625.00
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2211.87
    ACD/KOC (pH 7.4): 8625.33
    Polar Surface Area: 70 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 355.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-016  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  0.7114
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.793E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   0.6677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   3.2906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2262
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5635
 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):  6.88E-011 Pa (5.16E-013 mm Hg)
  Log Koa (Koawin est  ): 16.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+004 
       Octanol/air (Koa) model:  1.06E+004 
   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 =  69.3061 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.852 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    :  3.829E+004
      Log Koc:  4.583 

 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 = 2.388 (BCF = 244.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+011  hours   (8.758E+009 days)
    Half-Life from Model Lake : 2.293E+012  hours   (9.554E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0452          3.7          1000       
   Water     10.7            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  3.29            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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