ChemSpider 2D Image | 5,5-Dimethyl-3-(4-nitrobenzyl)-2,4-imidazolidinedione | C12H13N3O4

5,5-Dimethyl-3-(4-nitrobenzyl)-2,4-imidazolidinedione

  • Molecular FormulaC12H13N3O4
  • Average mass263.249 Da
  • Monoisotopic mass263.090607 Da
  • ChemSpider ID1240454

More details:

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

2,4-Imidazolidinedione, 5,5-dimethyl-3-[(4-nitrophenyl)methyl]- [ACD/Index Name]
5,5-Dimethyl-3-(4-nitrobenzyl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-(4-nitrobenzyl)-2,4-imidazolidinedione [ACD/IUPAC Name]
5,5-Diméthyl-3-(4-nitrobenzyl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5,5-dimethyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
52531-94-9 [RN]
2,4-imidazolidinedione, 5,5-dimethyl-3-[(4-nitrophenyl)methyl]
3-(4-nitrobenzyl)-5,5-dimethylimidazolidine-2,4-dione
5,5-dimethyl-3-(4-nitrobenzyl)imidazolidine-2,4-dione
5,5-dimethyl-3-[(4-nitrophenyl)methyl]-1,3-diazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3612/0153125 [DBID]
ZINC01426281 [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: 1.584
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.30
    ACD/KOC (pH 5.5): 114.76
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.78
    ACD/KOC (pH 7.4): 103.57
    Polar Surface Area: 95 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 197.4±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    Subcooled liquid VP: 6.37E-008 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):  456.2
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1332
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2130
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2604
 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):  8.49E-006 Pa (6.37E-008 mm Hg)
  Log Koa (Koawin est  ): 11.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  0.0897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4957 E-12 cm3/molecule-sec
      Half-Life =     1.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.4
      Log Koc:  2.694 

 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 = 0.428 (BCF = 2.678)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.922E+008  hours   (2.051E+007 days)
    Half-Life from Model Lake : 5.369E+009  hours   (2.237E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000356        34.2         1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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