ChemSpider 2D Image | 3,3'-{[(4-Methylphenyl)imino]bis(methylene)}bis(5,5-dimethyl-2,4-imidazolidinedione) | C19H25N5O4

3,3'-{[(4-Methylphenyl)imino]bis(methylene)}bis(5,5-dimethyl-2,4-imidazolidinedione)

  • Molecular FormulaC19H25N5O4
  • Average mass387.433 Da
  • Monoisotopic mass387.190643 Da
  • ChemSpider ID572980

More details:

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

2,4-Imidazolidinedione, 3,3'-[[(4-methylphenyl)imino]bis(methylene)]bis[5,5-dimethyl- [ACD/Index Name]
3,3'-{[(4-Methylphenyl)imino]bis(methylene)}bis(2-hydroxy-5,5-dimethyl-3,5-dihydro-4H-imidazol-4-one)
3,3'-{[(4-Methylphenyl)imino]bis(methylene)}bis(5,5-dimethyl-2,4-imidazolidinedione) [ACD/IUPAC Name]
3,3'-{[(4-Methylphenyl)imino]bis(methylene)}bis(5,5-dimethylimidazolidine-2,4-dione)
3,3'-{[(4-Methylphenyl)imino]dimethylen}bis(5,5-dimethyl-2,4-imidazolidindion) [German] [ACD/IUPAC Name]
3,3'-{[(4-Méthylphényl)imino]diméthylène}bis(5,5-diméthyl-2,4-imidazolidinedione) [French] [ACD/IUPAC Name]
4H-imidazol-4-one, 3,3'-[[(4-methylphenyl)imino]bis(methylene)]bis[3,5-dihydro-2-hydroxy-5,5-dimethyl-
3,3'-[[(4-methylphenyl)imino]di(methylene)]bis(2-hydroxy-5,5-dimethyl-3,5-dihydro-4H-imidazol-4-one)
3,3'-{[(4-methylphenyl)imino]dimethanediyl}bis(2-hydroxy-5,5-dimethyl-3,5-dihydro-4H-imidazol-4-one)
3-[[N-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-methylanilino]methyl]-5,5-dimethylimidazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000077542 [DBID]
SMR000039902 [DBID]
ZINC02286212 [DBID]

    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: 1.572
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.54
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 2.84
    ACD/KOC (pH 7.4): 66.08
    Polar Surface Area: 102 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 310.2±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-016  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  586.8
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -14.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0446
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6253  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2153
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9270
 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):  2.84E-011 Pa (2.13E-013 mm Hg)
  Log Koa (Koawin est  ): 15.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  1.26E+003 
   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 = 257.1397 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.949 Min
   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    :  319.4
      Log Koc:  2.504 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+013  hours   (1.183E+012 days)
    Half-Life from Model Lake : 3.097E+014  hours   (1.29E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.003           0.998        1000       
   Water     48.4            4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr

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