ChemSpider 2D Image | 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl 2,4-dichlorobenzoate | C17H16Cl2N4O5

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

  • Molecular FormulaC17H16Cl2N4O5
  • Average mass427.239 Da
  • Monoisotopic mass426.049774 Da
  • ChemSpider ID169321

More details:






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

2,4-Dichlorobenzoate 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-dichlorobenzoate [ACD/IUPAC Name]
3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)propyl ester [ACD/Index Name]
117782-63-5 [RN]
137786-58-4 [RN]
7-?-(SS-HYDROXYPROPYL)THEOPHYLLINE 2',4'-DICHLOROBENZOATE
7-γ-(β-Hydroxypropyl)theophylline 2',4'-dichlorobenzoate
HME2

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

Density: 1.6±0.1 g/cm3
Boiling Point: 677.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 363.7±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.30
ACD/KOC (pH 5.5): 558.41
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.30
ACD/KOC (pH 7.4): 558.41
Polar Surface Area: 105 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 270.2±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-018  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  50.88
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.54 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 :   5.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.320E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -16.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5122
   Biowin2 (Non-Linear Model)     :   0.1310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1420  (months      )
   Biowin4 (Primary Survey Model) :   3.2591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0402
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3186
 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):  6.76E-013 Pa (5.07E-015 mm Hg)
  Log Koa (Koawin est  ): 18.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E+006 
       Octanol/air (Koa) model:  7.62E+005 
   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 =  32.9940 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.890 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 :  1.205E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.571  days   
  Kb Half-Life at pH 7:       1.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.101 (BCF = 1.263)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+015  hours   (8.446E+013 days)
    Half-Life from Model Lake : 2.211E+016  hours   (9.214E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0016          7.78         1000       
   Water     25.9            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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