ChemSpider 2D Image | 7-(3-Chloro-4-ethoxyphenyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C23H21ClN6O3

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

  • Molecular FormulaC23H21ClN6O3
  • Average mass464.904 Da
  • Monoisotopic mass464.136353 Da
  • ChemSpider ID4300910

More details:






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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 7-(3-chloro-4-ethoxyphenyl)-1,3-dimethyl-8-(3-pyridinylmethyl)- [ACD/Index Name]
7-(3-Chlor-4-ethoxyphenyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
7-(3-Chloro-4-ethoxyphenyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
7-(3-Chloro-4-éthoxyphényl)-1,3-diméthyl-8-(3-pyridinylméthyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
7-(3-chloro-4-ethoxyphenyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
7-(3-chloro-4-ethoxyphenyl)-2,4-dimethyl-6-(pyridin-3-ylmethyl)purino[7,8-a]imidazole-1,3-dione
848061-63-2 [RN]
c23h21cln6o3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 155.87
ACD/KOC (pH 5.5): 910.12
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 519.90
ACD/KOC (pH 7.4): 3035.67
Polar Surface Area: 85 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 320.3±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-017  (Modified Grain method)
    Subcooled liquid VP: 3.11E-014 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):  5.764
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -17.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3216
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6951  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4394
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2694
 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):  4.15E-012 Pa (3.11E-014 mm Hg)
  Log Koa (Koawin est  ): 21.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+005 
       Octanol/air (Koa) model:  1.93E+009 
   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 =  15.6429 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.205 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    :  1.363E+004
      Log Koc:  4.135 

 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 = 2.568 (BCF = 369.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+016  hours   (9.712E+014 days)
    Half-Life from Model Lake : 2.543E+017  hours   (1.06E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       6.5e-006        16.4         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr




                    

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