ChemSpider 2D Image | 6-[4-(2-Chlorophenyl)-1-piperazinyl]-1H-purine | C15H15ClN6

6-[4-(2-Chlorophenyl)-1-piperazinyl]-1H-purine

  • Molecular FormulaC15H15ClN6
  • Average mass314.773 Da
  • Monoisotopic mass314.104675 Da
  • ChemSpider ID661916

More details:

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

6-[4-(2-Chlorophenyl)-1-piperazinyl]-1H-purine [ACD/IUPAC Name]
6-[4-(2-Chlorophényl)-1-pipérazinyl]-1H-purine [French] [ACD/IUPAC Name]
6-[4-(2-Chlorophenyl)piperazin-1-yl]-9H-purine
6-[4-(2-Chlorphenyl)-1-piperazinyl]-1H-purin [German] [ACD/IUPAC Name]
7H-Purine, 6-[4-(2-chlorophenyl)-1-piperazinyl]- [ACD/Index Name]
9H-purine, 6-[4-(2-chlorophenyl)-1-piperazinyl]-
37425-49-3 [RN]
6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purine
6-[4-(2-Chloro-phenyl)-piperazin-1-yl]-9H-purine
6-[4-(2-chlorophenyl)piperazinyl]purine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000101242 [DBID]
SMR000017643 [DBID]
ZINC00213874 [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: 604.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.5±31.5 °C
    Index of Refraction: 1.705
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 20.51
    ACD/KOC (pH 5.5): 173.70
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 134.03
    ACD/KOC (pH 7.4): 1135.26
    Polar Surface Area: 61 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 221.0±3.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-009 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):  46.88
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8985.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -13.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0047
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7873  (months      )
   Biowin4 (Primary Survey Model) :   2.6522  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2596
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7685
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 15.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.5259 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.972 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1501
      Log Koc:  3.176 

 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 = 1.402 (BCF = 25.24)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.533E+011  hours   (2.722E+010 days)
    Half-Life from Model Lake : 7.127E+012  hours   (2.97E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       2.32e-006       0.899        1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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