ChemSpider 2D Image | 1-Benzyl-2,4-imidazolidinedione | C10H10N2O2

1-Benzyl-2,4-imidazolidinedione

  • Molecular FormulaC10H10N2O2
  • Average mass190.199 Da
  • Monoisotopic mass190.074234 Da
  • ChemSpider ID2017172

More details:

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

1-(Phenylmethyl)-2,4-imidazolidinedione
1-Benzyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-Benzyl-2,4-imidazolidinedione [ACD/IUPAC Name]
1-Benzyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1-Benzylimidazolidine-2,4-dione
2,4-Imidazolidinedione, 1-(phenylmethyl)- [ACD/Index Name]
6134088 [Beilstein]
6777-05-5 [RN]
N-Benzylhydantion
N-Benzylhydantoin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05.05.6777 [DBID]
MFCD00153224 [DBID] [MDL number]
ZINC04293823 [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: 1.598
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 68.54
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 2.50
    ACD/KOC (pH 7.4): 66.39
    Polar Surface Area: 49 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 147.1±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) =  0.78
    Log Kow (Exper. database match) =  0.76
       Exper. Ref:  Lipinski,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.61E-007 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):  1.1e+004
       log Kow used: 0.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (exp database)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7851
   Biowin2 (Non-Linear Model)     :   0.8916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4498
 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):  7.48E-005 Pa (5.61E-007 mm Hg)
  Log Koa (Koawin est  ): 8.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0401 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.00984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5126 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171
      Log Koc:  2.233 

 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: 0.76 (expkow database)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.905E+006  hours   (1.21E+005 days)
    Half-Life from Model Lake : 3.169E+007  hours   (1.32E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0187          20.5         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 594 hr

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