ChemSpider 2D Image | 8-(3-Chloro-2-methylphenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C17H16ClN5O2

8-(3-Chloro-2-methylphenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC17H16ClN5O2
  • Average mass357.794 Da
  • Monoisotopic mass357.099243 Da
  • ChemSpider ID4071308

More details:

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

1H-imidazo[2,1-f]purin-2(8H)-one, 8-(3-chloro-2-methylphenyl)-4-hydroxy-1,6,7-trimethyl-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(3-chloro-2-methylphenyl)-1,6,7-trimethyl- [ACD/Index Name]
8-(3-Chlor-2-methylphenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(3-Chloro-2-methylphenyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(3-Chloro-2-méthylphényl)-1,6,7-triméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1-(3-Chloro-2-methyl-phenyl)-2,3,7-trimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
6-(3-chloro-2-methylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
8-(3-chloro-2-methylphenyl)-1,6,7-trimethyl-1,3,5-trihydro-4-imidazolino[1,2-h ]purine-2,4-dione
8-(3-chloro-2-methylphenyl)-4-hydroxy-1,6,7-trimethyl-1H-imidazo[2,1-f]purin-2(8H)-one
879451-14-6 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.737
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 269.13
    ACD/KOC (pH 5.5): 1847.07
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 298.60
    ACD/KOC (pH 7.4): 2049.30
    Polar Surface Area: 72 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 234.4±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-015  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  2.014
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -15.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5593
   Biowin2 (Non-Linear Model)     :   0.0877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9796  (months      )
   Biowin4 (Primary Survey Model) :   2.9620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1937
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0474
 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):  1.31E-010 Pa (9.86E-013 mm Hg)
  Log Koa (Koawin est  ): 19.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  7.43E+006 
   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 =   8.5073 E-12 cm3/molecule-sec
      Half-Life =     1.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.087 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    :  542.2
      Log Koc:  2.734 

 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 = 2.408 (BCF = 255.8)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+014  hours   (5.201E+012 days)
    Half-Life from Model Lake : 1.362E+015  hours   (5.674E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       8.05e-005       30.2         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement