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Search term: PDZWWGBRZISNRL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MFCD01959458 | C18H21ClN6O2

MFCD01959458

  • Molecular FormulaC18H21ClN6O2
  • Average mass388.851 Da
  • Monoisotopic mass388.141449 Da
  • ChemSpider ID848737

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1H-Purine-2,6-dione, 7-[(2-chlorophenyl)methyl]-3,7-dihydro-1,3-dimethyl-8-(1-piperazinyl)- [ACD/Index Name]
7-(2-Chlorbenzyl)-1,3-dimethyl-8-(1-piperazinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-1,3-dimethyl-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Chlorobenzyl)-1,3-diméthyl-8-(1-pipérazinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(2-chlorobenzyl)-1,3-dimethyl-8-(piperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione
7-(2-Chloro-benzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
MFCD01959458
374612-08-5 [RN]
7-(2-chlorobenzyl)-1,3-dimethyl-8-(piperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01547192 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 611.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.8±34.3 °C
    Index of Refraction: 1.714
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 3.34
    ACD/KOC (pH 7.4): 41.07
    Polar Surface Area: 74 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 262.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-011 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):  20.79
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.553E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -15.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3286
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9029  (months      )
   Biowin4 (Primary Survey Model) :   2.8766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4332
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4920
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  5.56E+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 = 146.4564 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 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    :  829.6
      Log Koc:  2.919 

 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 = 1.317 (BCF = 20.75)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+014  hours   (1.069E+013 days)
    Half-Life from Model Lake : 2.799E+015  hours   (1.166E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       4.13e-006       1.75         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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