ChemSpider 2D Image | 8-(3-Chloro-4-methoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C19H20ClN5O4

8-(3-Chloro-4-methoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC19H20ClN5O4
  • Average mass417.846 Da
  • Monoisotopic mass417.120392 Da
  • ChemSpider ID2414547

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(3-chloro-4-methoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl- [ACD/Index Name]
8-(3-Chlor-4-methoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(3-Chloro-4-methoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(3-Chloro-4-méthoxyphényl)-3-(3-hydroxypropyl)-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
6-(3-Chloro-4-methoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
8-(3-chloro-4-methoxyphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
876672-33-2 [RN]

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

BAS 12662812 [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: 571.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.5±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.34
ACD/KOC (pH 5.5): 483.03
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.68
ACD/KOC (pH 7.4): 511.06
Polar Surface Area: 92 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 277.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-019  (Modified Grain method)
    Subcooled liquid VP: 2.74E-016 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):  10.76
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -20.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7120
   Biowin2 (Non-Linear Model)     :   0.2723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0984  (months      )
   Biowin4 (Primary Survey Model) :   3.2190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0580
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0901
 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):  3.65E-014 Pa (2.74E-016 mm Hg)
  Log Koa (Koawin est  ): 23.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+007 
       Octanol/air (Koa) model:  5.55E+010 
   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 =  19.3166 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.645 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    :  34.87
      Log Koc:  1.542 

 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 = 0.768 (BCF = 5.866)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+019  hours   (8.179E+017 days)
    Half-Life from Model Lake : 2.141E+020  hours   (8.922E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       2.39e-006       13.3         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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