ChemSpider 2D Image | 3-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoic acid | C11H10N2O4

3-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoic acid

  • Molecular FormulaC11H10N2O4
  • Average mass234.208 Da
  • Monoisotopic mass234.064056 Da
  • ChemSpider ID2630821

More details:

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

3-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)propanoic acid
3-(2,4-Dioxo-1,4-dihydro-3(2H)-chinazolinyl)propansäure [German] [ACD/IUPAC Name]
3-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoic acid [ACD/IUPAC Name]
3(2H)-Quinazolinepropanoic acid, 1,4-dihydro-2,4-dioxo- [ACD/Index Name]
82603-63-2 [RN]
Acide 3-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)propanoïque [French] [ACD/IUPAC Name]
[82603-63-2] [RN]
3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid
3-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-propionic acid
3-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0093785 [DBID]
MLS000100421 [DBID]
SMR000018579 [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: 1.601
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): -0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.34
    ACD/LogD (pH 7.4): -2.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 165.1±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  6718
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1395.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7087
   Biowin2 (Non-Linear Model)     :   0.5808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0462  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.1466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  28.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9784 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.724E+011  hours   (3.218E+010 days)
    Half-Life from Model Lake : 8.426E+012  hours   (3.511E+011 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       1.06e-006       5.58         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

    Click to predict properties on the Chemicalize site


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