ChemSpider 2D Image | 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate | C20H23ClN4O6

3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate

  • Molecular FormulaC20H23ClN4O6
  • Average mass450.873 Da
  • Monoisotopic mass450.130615 Da
  • ChemSpider ID169895

More details:

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

2-(4-Chlorophénoxy)-2-méthylpropanoate de 3-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)-2-hydroxypropyle [French] [ACD/IUPAC Name]
3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 2-(4-chlorophenoxy)-2-methylpropanoate [ACD/IUPAC Name]
3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl-2-(4-chlorphenoxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester [ACD/Index Name]
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
3-(1,3-DIMETHYL-2,6-DIOXOPURIN-7-YL)-2-HYDROXYPROPYL 2-(4-CHLOROPHENOXY)-2-METHYLPROPANOATE
77444-81-6 [RN]
Clofibric acid ester of dyphylline
Diprophylline clofibrinate
Dyphylline clofibrinate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 678.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.0±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.38
ACD/KOC (pH 5.5): 559.07
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.38
ACD/KOC (pH 7.4): 559.08
Polar Surface Area: 114 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 319.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-018  (Modified Grain method)
    Subcooled liquid VP: 1.5E-015 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):  35.22
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.964 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 :   2.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -17.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6314
   Biowin2 (Non-Linear Model)     :   0.5776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0261  (months      )
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3271
 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):  2E-013 Pa (1.5E-015 mm Hg)
  Log Koa (Koawin est  ): 18.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+007 
       Octanol/air (Koa) model:  2.17E+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 =  39.9126 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.216 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.111 (BCF = 1.292)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.651E+015  hours   (2.355E+014 days)
    Half-Life from Model Lake : 6.165E+016  hours   (2.569E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.00206         6.43         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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