ChemSpider 2D Image | Methyl (9-cyclohexyl-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetate | C19H27N5O4

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

  • Molecular FormulaC19H27N5O4
  • Average mass389.449 Da
  • Monoisotopic mass389.206299 Da
  • ChemSpider ID2414043

More details:

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

(9-Cyclohexyl-1,7-diméthyl-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-cyclohexyl-1,7-dimethyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetate [ACD/IUPAC Name]
Methyl-(9-cyclohexyl-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, 9-cyclohexyl-1,4,6,7,8,9-hexahydro-1,7-dimethyl-2,4-dioxo-, methyl ester [ACD/Index Name]
876899-51-3 [RN]
methyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-1,2,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(4H)-yl)acetate
methyl 2-(9-cyclohexyl-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
methyl 2-{9-cyclohexyl-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetate

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

BAS 12521478 [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: 579.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 35.70
ACD/KOC (pH 5.5): 426.18
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.05
ACD/KOC (pH 7.4): 513.89
Polar Surface Area: 88 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 267.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  1.365
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.787 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 :   3.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.730E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5311
   Biowin2 (Non-Linear Model)     :   0.3396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.2268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0260
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0408
 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):  6.68E-009 Pa (5.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  449 
       Octanol/air (Koa) model:  1.57E+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 =  88.2585 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 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    :  24.56
      Log Koc:  1.390 

 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 = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+010  hours   (1.26E+009 days)
    Half-Life from Model Lake :   3.3E+011  hours   (1.375E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00527         2.91         1000       
   Water     8.82            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.64            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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