ChemSpider 2D Image | 8-[4-(2-Chlorobenzyl)-1-piperazinyl]-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C21H25ClN6O2

8-[4-(2-Chlorobenzyl)-1-piperazinyl]-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H25ClN6O2
  • Average mass428.915 Da
  • Monoisotopic mass428.172760 Da
  • ChemSpider ID2415782

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

1H-Purine-2,6-dione, 8-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-3,7-dihydro-3-methyl-7-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
2H-purin-2-one, 8-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-3,7-dihydro-6-hydroxy-3-methyl-7-(2-methyl-2-propen-1-yl)-
8-[4-(2-Chlorbenzyl)-1-piperazinyl]-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[4-(2-Chlorobenzyl)-1-piperazinyl]-3-methyl-7-(2-methyl-2-propen-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[4-(2-Chlorobenzyl)-1-pipérazinyl]-3-méthyl-7-(2-méthyl-2-propén-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(4-(2-chlorobenzyl)piperazin-1-yl)-3-methyl-7-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione
8-[4-(2-chlorobenzyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
8-[4-(2-chlorobenzyl)piperazin-1-yl]-6-hydroxy-3-methyl-7-(2-methylprop-2-en-1-yl)-3,7-dihydro-2H-purin-2-one
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
8-{4-[(2-chlorophenyl)methyl]piperazin-1-yl}-3-methyl-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13117131 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.677
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 38.55
    ACD/KOC (pH 5.5): 379.50
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.30
    ACD/KOC (pH 7.4): 819.99
    Polar Surface Area: 74 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 310.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-017  (Modified Grain method)
    Subcooled liquid VP: 8.59E-014 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):  0.7569
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4929 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 :   9.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.952E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -15.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0496
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4876  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8652
 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):  1.15E-011 Pa (8.59E-014 mm Hg)
  Log Koa (Koawin est  ): 19.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+005 
       Octanol/air (Koa) model:  6.64E+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 = 209.1210 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  4386
      Log Koc:  3.642 

 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 = 2.390 (BCF = 245.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+014  hours   (5.456E+012 days)
    Half-Life from Model Lake : 1.429E+015  hours   (5.952E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000378        1.17         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.81            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

    Click to predict properties on the Chemicalize site


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