ChemSpider 2D Image | Methyl [8-(4-chloro-1,2,3,5-cyclohexatetraen-1-yl)-1-methyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetate | C17H14ClN5O4

Methyl [8-(4-chloro-1,2,3,5-cyclohexatetraen-1-yl)-1-methyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetate

  • Molecular FormulaC17H14ClN5O4
  • Average mass387.777 Da
  • Monoisotopic mass387.073425 Da
  • ChemSpider ID4071377

More details:

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

[8-(4-Chloro-1,2,3,5-cyclohexatétraén-1-yl)-1-méthyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
3H-Imidazo[2,1-f]purine-3-acetic acid, 8-(4-chloro-1,2,3,5-cyclohexatetraen-1-yl)-1,2,4,6,7,8-hexahydro-1-methyl-2,4-dioxo-, methyl ester [ACD/Index Name]
Methyl [8-(4-chloro-1,2,3,5-cyclohexatetraen-1-yl)-1-methyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetate [ACD/IUPAC Name]
Methyl-[8-(4-chlor-1,2,3,5-cyclohexatetraen-1-yl)-1-methyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetat [German] [ACD/IUPAC Name]
893947-65-4 [RN]
methyl [8-(4-chlorocyclohexa-1,2,3,5-tetraen-1-yl)-1-methyl-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetate
methyl 2-(8-(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)-1-methyl-2,4-dioxo-7,8-dihydro-1H-imidazo[2,1-f]purin-3(2H,4H,6H)-yl)acetate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 624.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.5±34.3 °C
Index of Refraction: 1.726
Molar Refractivity: 97.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 88 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 245.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  10.49
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.627 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.885E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4205
   Biowin2 (Non-Linear Model)     :   0.0763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   3.1286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0795
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6018
 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):  6.44E-009 Pa (4.83E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  466 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.5353 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.641 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.809998 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.660 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  36
      Log Koc:  1.556 

 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 = 1.591 (BCF = 38.97)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.959E+011  hours   (8.162E+009 days)
    Half-Life from Model Lake : 2.137E+012  hours   (8.904E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000849        0.178        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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