ChemSpider 2D Image | Isopropyl 4-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)butanoate | C22H25N5O4

Isopropyl 4-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)butanoate

  • Molecular FormulaC22H25N5O4
  • Average mass423.465 Da
  • Monoisotopic mass423.190643 Da
  • ChemSpider ID1243375

More details:

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

4-(1,3-Diméthyl-2,4-dioxo-7-phényl-1,2,3,4-tétrahydro-8H-imidazo[2,1-f]purin-8-yl)butanoate d'isopropyle [French] [ACD/IUPAC Name]
8H-Imidazo[2,1-f]purine-8-butanoic acid, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-7-phenyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)butanoate [ACD/IUPAC Name]
Isopropyl-4-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)butanoat [German] [ACD/IUPAC Name]
4-(5,7-Dimethyl-4,6-dioxo-2-phenyl-4,5,6,7-tetrahydro-1,3a,5,7,8-pentaaza-cyclopenta[a]inden-1-yl)-butyric acid isopropyl ester
727664-40-6 [RN]
isopropyl 4-(1,3-dimethyl-2,4-dioxo-7-phenyl-3,4-dihydro-1H-imidazo[2,1-f]purin-8(2H)-yl)butanoate
methylethyl 4-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,3,5-trihydro-4-imidazolino[1,2-h]purin-8-yl)butanoate
propan-2-yl 4-(1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl)butanoate
propan-2-yl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)butanoate

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

A3735/0158319 [DBID]
ZINC01430536 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 115.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 14.44
    ACD/KOC (pH 5.5): 102.90
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 215.26
    ACD/KOC (pH 7.4): 1534.20
    Polar Surface Area: 89 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 315.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-016  (Modified Grain method)
    Subcooled liquid VP: 9.09E-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):  0.9586
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16094 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 :   6.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8487
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2474
 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):  1.21E-010 Pa (9.09E-013 mm Hg)
  Log Koa (Koawin est  ): 18.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+004 
       Octanol/air (Koa) model:  8.04E+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 =  13.1195 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.783 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    :  755.5
      Log Koc:  2.878 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.334 (BCF = 215.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+013  hours   (7.702E+011 days)
    Half-Life from Model Lake : 2.017E+014  hours   (8.402E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000998        19.6         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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