ChemSpider 2D Image | Ethyl 4-[4-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)butanoyl]-1-piperazinecarboxylate | C19H24N4O5

Ethyl 4-[4-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)butanoyl]-1-piperazinecarboxylate

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID2493269

More details:






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

1-Piperazinecarboxylic acid, 4-[4-(1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl)-1-oxobutyl]-, ethyl ester [ACD/Index Name]
1-piperazinecarboxylic acid, 4-[4-(2-hydroxy-4-oxo-3(4H)-quinazolinyl)-1-oxobutyl]-, ethyl ester
4-[4-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)butanoyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[4-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)butanoyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[4-(2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl)butanoyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[4-(2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl)-butyryl]-piperazine-1-carboxylic acid ethyl ester
4-[4-(2-Hydroxy-4-oxo-4H-quinazolin-3-yl)-butyryl]-piperazine-1-carboxylic acid ethyl ester
688774-01-8 [RN]
ethyl 4-(4-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)butanoyl)piperazine-1-carboxylate
ethyl 4-[4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)butanoyl]piperazine-1-carboxylate
More...

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

MLS000094646 [DBID]
SMR000030199 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.573
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.07
    ACD/KOC (pH 5.5): 181.85
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.07
    ACD/KOC (pH 7.4): 181.86
    Polar Surface Area: 99 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 299.3±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) =  1.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  622.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
        Subcooled liquid VP: 1.91E-011 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):  446
           log Kow used: 1.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  117.52 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.05E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.469E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.06  (KowWin est)
      Log Kaw used:  -19.904  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.964
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8523
       Biowin2 (Non-Linear Model)     :   0.7674
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2399  (months      )
       Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0504
       Biowin6 (MITI Non-Linear Model):   0.0145
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5692
     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):  2.55E-009 Pa (1.91E-011 mm Hg)
      Log Koa (Koawin est  ): 20.964
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.18E+003 
           Octanol/air (Koa) model:  2.26E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  98.9419 E-12 cm3/molecule-sec
          Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.297 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  281.3
          Log Koc:  2.449 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
      Kb Half-Life at pH 8: 8.519E+012  years  
      Kb Half-Life at pH 7: 8.519E+013  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.119 (BCF = 1.315)
           log Kow used: 1.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.783E+018  hours   (1.576E+017 days)
        Half-Life from Model Lake : 4.127E+019  hours   (1.72E+018 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       2.8e-010        2.59         1000       
       Water     42.5            1.44e+003    1000       
       Soil      57.4            2.88e+003    1000       
       Sediment  0.0921          1.3e+004     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement