ChemSpider 2D Image | Methyl [9-(3-chloro-2-methylphenyl)-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate | C19H20ClN5O4

Methyl [9-(3-chloro-2-methylphenyl)-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate

  • Molecular FormulaC19H20ClN5O4
  • Average mass417.846 Da
  • Monoisotopic mass417.120392 Da
  • ChemSpider ID2414066

More details:

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

[9-(3-Chloro-2-méthylphényl)-1-méthyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acétate de méthyle [French] [ACD/IUPAC Name]
Methyl [9-(3-chloro-2-methylphenyl)-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl]acetate [ACD/IUPAC Name]
Methyl-[9-(3-chlor-2-methylphenyl)-1-methyl-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, 9-(3-chloro-2-methylphenyl)-1,4,6,7,8,9-hexahydro-1-methyl-2,4-dioxo-, methyl ester [ACD/Index Name]
876900-31-1 [RN]
methyl 2-(9-(3-chloro-2-methylphenyl)-1-methyl-2,4-dioxo-1,2,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(4H)-yl)acetate
methyl 2-[9-(3-chloro-2-methylphenyl)-1-methyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl]acetate
methyl 2-[9-(3-chloro-2-methylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

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

BAS 12521569 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 627.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.4±34.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.15
    ACD/KOC (pH 5.5): 846.68
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.10
    ACD/KOC (pH 7.4): 865.53
    Polar Surface Area: 88 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 277.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  1.732
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4843 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 :   3.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -12.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3898
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8797  (months      )
   Biowin4 (Primary Survey Model) :   2.9520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0904
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6204
 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):  1E-009 Pa (7.5E-012 mm Hg)
  Log Koa (Koawin est  ): 16.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+003 
       Octanol/air (Koa) model:  8.65E+003 
   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 = 178.7247 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 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    :  275.1
      Log Koc:  2.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.128 (BCF = 134.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+011  hours   (1.534E+010 days)
    Half-Life from Model Lake : 4.017E+012  hours   (1.674E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0033          1.44         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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