ChemSpider 2D Image | 2-{4-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]phenyl}-1H-isoindole-1,3(2H)-dione | C22H21N3O6

2-{4-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]phenyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC22H21N3O6
  • Average mass423.419 Da
  • Monoisotopic mass423.143036 Da
  • ChemSpider ID2142726

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[4-[3-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]phenyl]- [ACD/Index Name]
1H-isoindole-1,3(2H)-dione, 2-[4-[3-(4,5-dihydro-2-hydroxy-4,4-dimethyl-5-oxo-1H-imidazol-1-yl)-2-hydroxypropoxy]phenyl]-
2-{4-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]phenyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{4-[3-(4,4-Dimethyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]phenyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{4-[3-(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]phényl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{4-[3-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl}-1H-isoindole-1,3(2H)-dione
2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]isoindole-1,3-dione
2-{4-[2-hydroxy-3-(2-hydroxy-4,4-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-1-yl)propoxy]phenyl}-1H-isoindole-1,3(2H)-dione
2-{4-[2-Hydroxy-3-(2-hydroxy-4,4-dimethyl-5-oxo-4,5-dihydro-imidazol-1-yl)-propoxy]-phenyl}-isoindole-1,3-dione
301173-36-4 [RN]

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

BAS 01812644 [DBID]
MLS000108519 [DBID]
SMR000104474 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.22
    ACD/KOC (pH 5.5): 128.68
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.81
    ACD/KOC (pH 7.4): 120.32
    Polar Surface Area: 116 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 304.9±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-022  (Modified Grain method)
    Subcooled liquid VP: 1.44E-018 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):  623.5
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -21.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.2041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1532  (months      )
   Biowin4 (Primary Survey Model) :   3.2900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2238
 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):  1.92E-016 Pa (1.44E-018 mm Hg)
  Log Koa (Koawin est  ): 22.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+010 
       Octanol/air (Koa) model:  2.52E+009 
   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 =  37.1897 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.451 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    :  12.92
      Log Koc:  1.111 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+020  hours   (4.827E+018 days)
    Half-Life from Model Lake : 1.264E+021  hours   (5.266E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0002          6.9          1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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