ChemSpider 2D Image | 3-(4-Fluorophenoxy)propyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate | C18H19FN4O5

3-(4-Fluorophenoxy)propyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate

  • Molecular FormulaC18H19FN4O5
  • Average mass390.366 Da
  • Monoisotopic mass390.133942 Da
  • ChemSpider ID10922624

More details:

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

(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétate de 3-(4-fluorophénoxy)propyle [French] [ACD/IUPAC Name]
3-(4-Fluorophenoxy)propyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate [ACD/IUPAC Name]
3-(4-Fluorphenoxy)propyl-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetat [German] [ACD/IUPAC Name]
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, 3-(4-fluorophenoxy)propyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 620.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.7±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.47
ACD/KOC (pH 5.5): 363.12
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.47
ACD/KOC (pH 7.4): 363.13
Polar Surface Area: 94 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 279.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 8.85E-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):  54.23
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.545 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 :   7.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -13.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0578
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0116  (months      )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3467
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6536
 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):  1.18E-008 Pa (8.85E-011 mm Hg)
  Log Koa (Koawin est  ): 15.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  254 
       Octanol/air (Koa) model:  1.04E+003 
   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 =  39.6972 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.233 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    :  47.11
      Log Koc:  1.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.664  days   
  Kb Half-Life at pH 7:       1.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.933 (BCF = 8.574)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+012  hours   (6.359E+010 days)
    Half-Life from Model Lake : 1.665E+013  hours   (6.937E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       9.09e-005       6.47         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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