ChemSpider 2D Image | 2-(1-Isobutyl-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl)-4-phenyl-1,2,4-oxadiazolidine-3,5-dione | C23H26N4O4

2-(1-Isobutyl-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl)-4-phenyl-1,2,4-oxadiazolidine-3,5-dione

  • Molecular FormulaC23H26N4O4
  • Average mass422.477 Da
  • Monoisotopic mass422.195404 Da
  • ChemSpider ID4208771

More details:

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

1,2,4-Oxadiazolidine-3,5-dione, 2-[5,5-dimethyl-1-(2-methylpropyl)-2-oxo-3-phenyl-4-imidazolidinyl]-4-phenyl- [ACD/Index Name]
2-(1-Isobutyl-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl)-4-phenyl-1,2,4-oxadiazolidin-3,5-dion [German] [ACD/IUPAC Name]
2-(1-Isobutyl-5,5-dimethyl-2-oxo-3-phenyl-4-imidazolidinyl)-4-phenyl-1,2,4-oxadiazolidine-3,5-dione [ACD/IUPAC Name]
2-(1-Isobutyl-5,5-diméthyl-2-oxo-3-phényl-4-imidazolidinyl)-4-phényl-1,2,4-oxadiazolidine-3,5-dione [French] [ACD/IUPAC Name]
2-(1-Isobutyl-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl)-4-phenyl-1,2,4-oxadiazolidine-3,5-dione
2-(1-Isobutyl-5,5-dimethyl-2-oxo-3-phenyl-imidazolidin-4-yl)-4-phenyl-[1,2,4]oxadiazolidine-3,5-dione
2-[5,5-dimethyl-1-(2-methylpropyl)-2-oxo-3-phenylimidazolidin-4-yl]-4-phenyl-1,2,4-oxadiazolidine-3,5-dione
310460-34-5 [RN]

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

A0888/0041679 [DBID]
TimTec1_005596 [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: 508.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.6±32.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 274.54
    ACD/KOC (pH 5.5): 1937.13
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 274.54
    ACD/KOC (pH 7.4): 1937.13
    Polar Surface Area: 73 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 333.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-014  (Modified Grain method)
    Subcooled liquid VP: 2.68E-011 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):  1.319
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0087427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.2468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0974  (months      )
   Biowin4 (Primary Survey Model) :   3.0945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3821
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4348
 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):  3.57E-009 Pa (2.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  840 
       Octanol/air (Koa) model:  695 
   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 =  60.2702 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 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    :  2.053E+004
      Log Koc:  4.312 

 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 = 2.209 (BCF = 161.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+010  hours   (9.643E+008 days)
    Half-Life from Model Lake : 2.525E+011  hours   (1.052E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.013           4.26         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.63            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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