ChemSpider 2D Image | Ethyl [9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate | C22H27N5O5

Ethyl [9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate

  • Molecular FormulaC22H27N5O5
  • Average mass441.480 Da
  • Monoisotopic mass441.201233 Da
  • ChemSpider ID21037576

More details:

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

[9-(2-Méthoxy-5-méthylphényl)-1,7-diméthyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl [9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate [ACD/IUPAC Name]
Ethyl-[9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetat [German] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-3(2H)-acetic acid, 1,4,6,7,8,9-hexahydro-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-, ethyl ester [ACD/Index Name]
923471-13-0 [RN]
ethyl 2-(9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-1,2,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(4H)-yl)acetate
ethyl 2-[9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl]acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 641.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.9±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 117.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.00
ACD/KOC (pH 5.5): 1120.07
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.26
ACD/KOC (pH 7.4): 1148.38
Polar Surface Area: 97 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 320.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.65E-012 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):  0.2337
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3941 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 :   4.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.897E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.8056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9760  (months      )
   Biowin4 (Primary Survey Model) :   3.1603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0713
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0139
 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):  2.2E-010 Pa (1.65E-012 mm Hg)
  Log Koa (Koawin est  ): 18.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  4.36E+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 = 220.3071 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  353.8
      Log Koc:  2.549 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.779 (BCF = 600.8)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+012  hours   (1.122E+011 days)
    Half-Life from Model Lake : 2.937E+013  hours   (1.224E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0021          1.17         1000       
   Water     7.92            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.19            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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