ChemSpider 2D Image | 7-(2-Chlorobenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H19ClN4O4

7-(2-Chlorobenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID1067567

More details:

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

1H-Purine-2,6-dione, 7-[(2-chlorophenyl)methyl]-3,7-dihydro-8-(4-methoxyphenoxy)-1,3-dimethyl- [ACD/Index Name]
7-(2-Chlorbenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-8-(4-méthoxyphénoxy)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-[(2-CHLOROPHENYL)METHYL]-8-(4-METHOXYPHENOXY)-1,3-DIMETHYLPURINE-2,6-DIONE

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

NCGC00102179-01 [DBID]
ZINC01086407 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1186.13
ACD/KOC (pH 5.5): 5521.59
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1186.13
ACD/KOC (pH 7.4): 5521.59
Polar Surface Area: 77 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 307.7±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-012 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):  0.2245
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.682E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -12.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6257
   Biowin2 (Non-Linear Model)     :   0.3609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9330  (months      )
   Biowin4 (Primary Survey Model) :   3.2208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1499
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2197
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 17.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  9.68E+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 =  63.0539 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 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    :  761.8
      Log Koc:  2.882 

 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 = 2.877 (BCF = 754)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.367E+011  hours   (1.82E+010 days)
    Half-Life from Model Lake : 4.764E+012  hours   (1.985E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00685         4.07         1000       
   Water     7.58            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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