ChemSpider 2D Image | (4-Methyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)acetic acid | C12H12N2O4

(4-Methyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)acetic acid

  • Molecular FormulaC12H12N2O4
  • Average mass248.235 Da
  • Monoisotopic mass248.079712 Da
  • ChemSpider ID2761245

More details:

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

(4-Methyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)acetic acid [ACD/IUPAC Name]
(4-Methyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)essigsäure [German] [ACD/IUPAC Name]
(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid
1-Imidazolidineacetic acid, 4-methyl-2,5-dioxo-4-phenyl- [ACD/Index Name]
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetic acid
726-88-5 [RN]
Acide (4-méthyl-2,5-dioxo-4-phényl-1-imidazolidinyl)acétique [French] [ACD/IUPAC Name]
(4-Methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl)-acetic acid
(4-methyl-2,5-dioxo-4-phenyl-imidazolidin-1-yl)-aceticacid
(4-METHYL-2,5-DIOXO-4-PHENYLIMIDAZOLIDIN-1-YL)ACETICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12542217 [DBID]
MFCD06655093 [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: 1.578
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): -1.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 183.6±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  4736
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -11.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6462
   Biowin2 (Non-Linear Model)     :   0.5505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3133
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3761
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 12.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2182 E-12 cm3/molecule-sec
      Half-Life =     1.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.13
      Log Koc:  1.383 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+010  hours   (7.014E+008 days)
    Half-Life from Model Lake : 1.836E+011  hours   (7.651E+009 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       5.98e-005       25.1         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

    Click to predict properties on the Chemicalize site


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