ChemSpider 2D Image | Ethyl 4-(1,7-dimethyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate | C19H21N5O4

Ethyl 4-(1,7-dimethyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID4073576

More details:






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

4-(1,7-Diméthyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,2,3,4,7,8-hexahydro-1,7-dimethyl-2,4-dioxopyrimido[2,1-f]purin-9(6H)-yl)-, ethyl ester [ACD/Index Name]
benzoic acid, 4-(1,2,7,8-tetrahydro-4-hydroxy-1,7-dimethyl-2-oxopyrimido[2,1-f]purin-9(6H)-yl)-, ethyl ester
Ethyl 4-(1,7-dimethyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate [ACD/IUPAC Name]
Ethyl-4-(1,7-dimethyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoat [German] [ACD/IUPAC Name]
4-(1,6-Dimethyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-5H-1,3,4b,8,9-pentaaza-fluoren-8-yl)-benzoic acid ethyl ester
879463-18-0 [RN]
AC1NKKZT
AKOS001380144
AKOS005502975
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.701
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.16
    ACD/KOC (pH 5.5): 513.27
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.71
    ACD/KOC (pH 7.4): 519.73
    Polar Surface Area: 97 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 58.6±7.0 dyne/cm
    Molar Volume: 261.8±7.0 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) =  3.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  680.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.36E-016  (Modified Grain method)
        Subcooled liquid VP: 5.71E-013 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):  1.927
           log Kow used: 3.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.5917 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.33E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.403E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.87  (KowWin est)
      Log Kaw used:  -13.752  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.622
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5339
       Biowin2 (Non-Linear Model)     :   0.3591
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2373  (months      )
       Biowin4 (Primary Survey Model) :   3.2355  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0342
       Biowin6 (MITI Non-Linear Model):   0.0036
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8619
     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):  7.61E-011 Pa (5.71E-013 mm Hg)
      Log Koa (Koawin est  ): 17.622
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.94E+004 
           Octanol/air (Koa) model:  1.03E+005 
       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 = 101.5306 E-12 cm3/molecule-sec
          Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.264 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    :  212.5
          Log Koc:  2.327 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
      Kb Half-Life at pH 8:      32.188  years  
      Kb Half-Life at pH 7:     321.879  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.279 (BCF = 189.9)
           log Kow used: 3.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.648E+012  hours   (1.103E+011 days)
        Half-Life from Model Lake : 2.888E+013  hours   (1.203E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.50  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.23  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       0.0063          2.53         1000       
       Water     9.1             1.44e+003    1000       
       Soil      88.9            2.88e+003    1000       
       Sediment  1.98            1.3e+004     0          
         Persistence Time: 2.72e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement