ChemSpider 2D Image | 8-(1,3-Benzodioxol-5-ylmethoxy)-1-(3-chlorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C22H19ClN4O5

8-(1,3-Benzodioxol-5-ylmethoxy)-1-(3-chlorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H19ClN4O5
  • Average mass454.863 Da
  • Monoisotopic mass454.104401 Da
  • ChemSpider ID571932

More details:






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

1H-Purine-2,6-dione, 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dihydro-3,7-dimethyl- [ACD/Index Name]
8-(1,3-Benzodioxol-5-ylmethoxy)-1-(3-chlorbenzyl)-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-ylmethoxy)-1-(3-chlorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(1,3-Benzodioxol-5-ylméthoxy)-1-(3-chlorobenzyl)-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
368840-97-5 [RN]
8-(1,3-benzodioxol-5-ylmethoxy)-1-[(3-chlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
8-(Benzo[1,3]dioxol-5-ylmethoxy)-1-(3-chloro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

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

MLS000079170 [DBID]
SMR000038762 [DBID]
ZINC02311318 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 661.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.0±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 723.26
ACD/KOC (pH 5.5): 3875.11
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 723.26
ACD/KOC (pH 7.4): 3875.11
Polar Surface Area: 86 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 302.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-016  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.6879
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0918 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9119  (months      )
   Biowin4 (Primary Survey Model) :   3.0838  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3711
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7655
 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):  6.15E-011 Pa (4.61E-013 mm Hg)
  Log Koa (Koawin est  ): 16.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+004 
       Octanol/air (Koa) model:  2.33E+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 = 324.4043 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.739 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  20.91
      Log Koc:  1.320 

 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 = 2.280 (BCF = 190.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.538E+011  hours   (2.724E+010 days)
    Half-Life from Model Lake : 7.132E+012  hours   (2.972E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0119          0.619        1000       
   Water     12              1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  2.62            1.3e+004     0          
     Persistence Time: 1.92e+003 hr




                    

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