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ChemSpider 2D Image | Methyl 1,2,3,4-tetrahydro-2,4-dioxo-5-quinazolinecarboxylate | C10H8N2O4

Methyl 1,2,3,4-tetrahydro-2,4-dioxo-5-quinazolinecarboxylate

  • Molecular FormulaC10H8N2O4
  • Average mass220.182 Da
  • Monoisotopic mass220.048401 Da
  • ChemSpider ID10553529

More details:

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

127801-84-7 [RN]
2,4-Dioxo-1,2,3,4-tétrahydro-5-quinazolinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Quinazolinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-, methyl ester [ACD/Index Name]
Methyl 1,2,3,4-tetrahydro-2,4-dioxo-5-quinazolinecarboxylate
Methyl 2,4-dioxo-1,2,3,4-tetrahydro-5-quinazolinecarboxylate [ACD/IUPAC Name]
Methyl 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-5-carboxylate
Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-chinazolincarboxylat [German] [ACD/IUPAC Name]
[127801-84-7] [RN]
2,4-Dioxo-1,2,3,4-tetrahydro-quinazoline-5-carboxylic acid methyl ester
95%
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    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: 1.574
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 62.75
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 2.26
    ACD/KOC (pH 7.4): 62.26
    Polar Surface Area: 85 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 159.2±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  4662
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -10.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8528  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4259
   Biowin6 (MITI Non-Linear Model):   0.2680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8184 E-12 cm3/molecule-sec
      Half-Life =     1.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (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]:
  Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
  Kb Half-Life at pH 8:     231.997  days   
  Kb Half-Life at pH 7:       6.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.082 (BCF = 1.208)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+009  hours   (1.049E+008 days)
    Half-Life from Model Lake : 2.747E+010  hours   (1.145E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.03e-005       26.1         1000       
   Water     34.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

    Click to predict properties on the Chemicalize site


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