ChemSpider 2D Image | 8-[(4-Benzyl-1-piperazinyl)methyl]-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C22H30N6O2

8-[(4-Benzyl-1-piperazinyl)methyl]-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H30N6O2
  • Average mass410.513 Da
  • Monoisotopic mass410.243011 Da
  • ChemSpider ID1165857

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1-methylethyl)-8-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
8-[(4-Benzyl-1-piperazinyl)methyl]-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(4-Benzyl-1-piperazinyl)methyl]-7-isopropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(4-Benzyl-1-pipérazinyl)méthyl]-7-isopropyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
674306-01-5 [RN]
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(4-Benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

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

BAS 07401804 [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: 583.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.5±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 27.55
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 27.48
ACD/KOC (pH 7.4): 355.72
Polar Surface Area: 65 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 322.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  83.55
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.1 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 :   8.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.922E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -16.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2697
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8044  (months      )
   Biowin4 (Primary Survey Model) :   2.6843  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7193
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5515
 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):  1.09E-009 Pa (8.14E-012 mm Hg)
  Log Koa (Koawin est  ): 18.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+003 
       Octanol/air (Koa) model:  4.28E+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 = 237.3433 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  2527
      Log Koc:  3.403 

 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 = 0.651 (BCF = 4.481)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+015  hours   (6.11E+013 days)
    Half-Life from Model Lake :   1.6E+016  hours   (6.665E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.4e-006        1.08         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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