ChemSpider 2D Image | 1-(4-Chlorobenzyl)-8-[(4-chlorobenzyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H19Cl2N5O2

1-(4-Chlorobenzyl)-8-[(4-chlorobenzyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H19Cl2N5O2
  • Average mass444.314 Da
  • Monoisotopic mass443.091583 Da
  • ChemSpider ID3470796

More details:

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

1-(4-Chlorbenzyl)-8-[(4-chlorbenzyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-8-[(4-chlorobenzyl)amino]-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-8-[(4-chlorobenzyl)amino]-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 1-[(4-chlorophenyl)methyl]-8-[[(4-chlorophenyl)methyl]amino]-3,7-dihydro-3,7-dimethyl- [ACD/Index Name]
1-(4-Chloro-benzyl)-8-(4-chloro-benzylamino)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
1-[(4-chlorophenyl)methyl]-8-[(4-chlorophenyl)methylamino]-3,7-dimethylpurine-2,6-dione
317843-58-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 651.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.1±34.3 °C
    Index of Refraction: 1.685
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4501.82
    ACD/KOC (pH 5.5): 14344.01
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4502.45
    ACD/KOC (pH 7.4): 14346.03
    Polar Surface Area: 70 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 309.6±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.1418
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -14.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0626
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6691  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1835
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 19.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  3.4E+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 =  53.5514 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 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    :  1.034E+004
      Log Koc:  4.015 

 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 = 2.958 (BCF = 908.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+013  hours   (5.173E+011 days)
    Half-Life from Model Lake : 1.354E+014  hours   (5.644E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00027         4.79         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  9.06            3.89e+004    0          
     Persistence Time: 8.9e+003 hr

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