ChemSpider 2D Image | 7-(4-Fluorophenyl)-1-methyl-3-(3-methylbutyl)[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione | C19H19FN4O3

7-(4-Fluorophenyl)-1-methyl-3-(3-methylbutyl)[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC19H19FN4O3
  • Average mass370.378 Da
  • Monoisotopic mass370.144104 Da
  • ChemSpider ID11162562

More details:

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

7-(4-Fluorophenyl)-1-methyl-3-(3-methylbutyl)[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
7-(4-Fluorophényl)-1-méthyl-3-(3-méthylbutyl)[1,3]oxazolo[2,3-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
7-(4-Fluorphenyl)-1-methyl-3-(3-methylbutyl)[1,3]oxazolo[2,3-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
Oxazolo[2,3-f]purine-2,4(1H,3H)-dione, 7-(4-fluorophenyl)-1-methyl-3-(3-methylbutyl)- [ACD/Index Name]
7-(4-fluorophenyl)-1-methyl-3-(3-methylbutyl)-1H,2H,3H,4H-[1,3]oxazolo[3,2-g]purine-2,4-dione
7-(4-fluorophenyl)-3-isopentyl-1-methyloxazolo[2,3-f]purine-2,4(1H,3H)-dione
899947-76-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.42
ACD/KOC (pH 5.5): 1518.34
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.58
ACD/KOC (pH 7.4): 1519.64
Polar Surface Area: 71 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 262.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-013  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  0.6228
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -12.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2388
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9737  (months      )
   Biowin4 (Primary Survey Model) :   3.3268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0063
 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):  1.11E-008 Pa (8.35E-011 mm Hg)
  Log Koa (Koawin est  ): 17.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  269 
       Octanol/air (Koa) model:  7.43E+004 
   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 =  21.2864 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.030 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    :  1.341E+004
      Log Koc:  4.127 

 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 = 2.793 (BCF = 620.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.024E+011  hours   (1.677E+010 days)
    Half-Life from Model Lake :  4.39E+012  hours   (1.829E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00023         12.1         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement