ChemSpider 2D Image | MFCD00836304 | C22H22ClN5O2

MFCD00836304

  • Molecular FormulaC22H22ClN5O2
  • Average mass423.895 Da
  • Monoisotopic mass423.146210 Da
  • ChemSpider ID2989543

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

1H-Purine-2,6-dione, 7-[(4-chlorophenyl)methyl]-3,7-dihydro-1,3-dimethyl-8-[(2-phenylethyl)amino]- [ACD/Index Name]
7-(4-Chlorbenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(4-chlorobenzyl)-1,3-dimethyl-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dione
7-(4-Chlorobenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(4-Chlorobenzyl)-1,3-diméthyl-8-[(2-phényléthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD00836304
327100-06-1 [RN]
7-(4-chlorobenzyl)-1,3-dimethyl-8-(phenethylamino)-3,7-dihydro-1h-purine-2,6-dione
7-(4-Chloro-benzyl)-1,3-dimethyl-8-phenethylamino-3,7-dihydro-purine-2,6-dione
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00100340-01 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 637.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.3±34.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2652.78
    ACD/KOC (pH 5.5): 9823.43
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2653.17
    ACD/KOC (pH 7.4): 9824.87
    Polar Surface Area: 70 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 316.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-015  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.1428
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.617E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3123
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8680  (months      )
   Biowin4 (Primary Survey Model) :   2.8988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6877
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7470
 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):  2.19E-010 Pa (1.64E-012 mm Hg)
  Log Koa (Koawin est  ): 19.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+004 
       Octanol/air (Koa) model:  2.68E+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 =  57.3982 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.236 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    :  1.178E+004
      Log Koc:  4.071 

 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 = 3.071 (BCF = 1178)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.772E+012  hours   (2.822E+011 days)
    Half-Life from Model Lake : 7.388E+013  hours   (3.078E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000808        4.47         1000       
   Water     6.55            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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