ChemSpider 2D Image | 3-(2,5-Dioxo-4-phenyl-4-imidazolidinyl)propanoic acid | C12H12N2O4

3-(2,5-Dioxo-4-phenyl-4-imidazolidinyl)propanoic acid

  • Molecular FormulaC12H12N2O4
  • Average mass248.235 Da
  • Monoisotopic mass248.079712 Da
  • ChemSpider ID206265

More details:

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

3-(2,5-Dioxo-4-phenyl-4-imidazolidinyl)propanoic acid [ACD/IUPAC Name]
3-(2,5-Dioxo-4-phenyl-4-imidazolidinyl)propansäure [German] [ACD/IUPAC Name]
3-(2,5-dioxo-4-phenylimidazolidin-4-yl)propanoic acid
30741-72-1 [RN]
4-Imidazolidinepropanoic acid, 2,5-dioxo-4-phenyl- [ACD/Index Name]
Acide 3-(2,5-dioxo-4-phényl-4-imidazolidinyl)propanoïque [French] [ACD/IUPAC Name]
[30741-72-1] [RN]
3-(2,5-dioxo-4-phenyl-1,3-diazolidin-4-yl)propanoic acid
3-(2,5-Dioxo-4-phenyl-imidazolidin-4-yl)-propionic acid
3-(2,5-DIOXO-4-PHENYLIMIDAZOLIDIN-4-YL)PROPIONIC ACID
More...

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

MFCD08445744 [DBID]
CCRIS 4693 [DBID]
NCI60_003693 [DBID]
NSC38743 [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: 1.569
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.81
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 185.1±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-009 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):  6229
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.858
      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)    :   0.3623
   Biowin6 (MITI Non-Linear Model):   0.1615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4816
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1578 E-12 cm3/molecule-sec
      Half-Life =     0.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.08
      Log Koc:  1.557 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.557E+011  hours   (2.315E+010 days)
    Half-Life from Model Lake : 6.062E+012  hours   (2.526E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.31e-005       21.1         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


    Advertisement