ChemSpider 2D Image | Methyl 4-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate | C22H19ClN4O5

Methyl 4-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate

  • Molecular FormulaC22H19ClN4O5
  • Average mass454.863 Da
  • Monoisotopic mass454.104401 Da
  • ChemSpider ID884471

More details:






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

4-{[7-(2-Chlorobenzyl)-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl]oxy}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[7-[(2-chlorophenyl)methyl]-2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-{[7-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate [ACD/IUPAC Name]
Methyl-4-{[7-(2-chlorbenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoat [German] [ACD/IUPAC Name]
4-[7-(2-Chloro-benzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yloxy]-benzoic acid methyl ester
methyl 4-{7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-yloxy}benzoate

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

A2400/0101667 [DBID]
AN-988/14609080 [DBID]
ZINC00693405 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.8±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 118.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1693.48
ACD/KOC (pH 5.5): 7124.57
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1693.48
ACD/KOC (pH 7.4): 7124.57
Polar Surface Area: 94 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 321.0±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-016  (Modified Grain method)
    Subcooled liquid VP: 5.98E-013 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):  0.2425
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23229 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 :   3.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -13.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6547
   Biowin2 (Non-Linear Model)     :   0.7030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2258
 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):  7.97E-011 Pa (5.98E-013 mm Hg)
  Log Koa (Koawin est  ): 18.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+004 
       Octanol/air (Koa) model:  4.99E+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 =  42.5187 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.019 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    :  501.5
      Log Koc:  2.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
  Kb Half-Life at pH 8:     231.997  days   
  Kb Half-Life at pH 7:       6.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.688 (BCF = 487.7)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.135E+012  hours   (1.723E+011 days)
    Half-Life from Model Lake : 4.511E+013  hours   (1.879E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00428         6.04         1000       
   Water     8.01            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.26            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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