ChemSpider 2D Image | 3-Allyl-8-(3-chlorophenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione | C17H16ClN5O2

3-Allyl-8-(3-chlorophenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione

  • Molecular FormulaC17H16ClN5O2
  • Average mass357.794 Da
  • Monoisotopic mass357.099243 Da
  • ChemSpider ID2261125

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,6H)-dione, 8-(3-chlorophenyl)-7,8-dihydro-1-methyl-3-(2-propen-1-yl)- [ACD/Index Name]
3-Allyl-8-(3-chlorophenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [ACD/IUPAC Name]
3-Allyl-8-(3-chlorophényl)-1-méthyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
3-Allyl-8-(3-chlorphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
6-(3-chlorophenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
8-(3-chlorophenyl)-1-methyl-3-(prop-2-en-1-yl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
8-(3-chlorophenyl)-1-methyl-3-(prop-2-en-1-yl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
8-(3-chlorophenyl)-7,8-dihydro-1-methyl-3-(2-propenyl)-1H-Imidazo [2,1-f]purine-2,4(3H,6H)-dione
838894-50-1 [RN]

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

ZINC02241577 [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: 571.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.4±32.9 °C
    Index of Refraction: 1.719
    Molar Refractivity: 95.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 220.05
    ACD/KOC (pH 5.5): 1640.04
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.34
    ACD/KOC (pH 7.4): 1686.92
    Polar Surface Area: 62 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 242.2±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):  586.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  2.402
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1821 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -11.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1895
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9471  (months      )
   Biowin4 (Primary Survey Model) :   2.8782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2903
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5369
 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-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  853 
   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 = 178.3556 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  602.6
      Log Koc:  2.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.333 (BCF = 215.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+010  hours   (7.528E+008 days)
    Half-Life from Model Lake : 1.971E+011  hours   (8.212E+009 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       0.00246         1.35         1000       
   Water     8.89            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.3             1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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