ChemSpider 2D Image | 1,3-dimethyl-8-(4-pyrimidin-2-ylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C15H18N8O2

1,3-dimethyl-8-(4-pyrimidin-2-ylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H18N8O2
  • Average mass342.356 Da
  • Monoisotopic mass342.155273 Da
  • ChemSpider ID12266520

More details:

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

1,3-dimethyl-8-(4-pyrimidin-2-ylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
1,3-Dimethyl-8-[4-(2-pyrimidinyl)-1-piperazinyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-[4-(2-pyrimidinyl)-1-piperazinyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-[4-(2-pyrimidinyl)-1-pipérazinyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
1,3-Dimethyl-8-(4-pyrimidin-2-yl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione
1,3-dimethyl-8-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine-2,6-dione
1,3-dimethyl-8-[4-(pyrimidin-2-yl)piperazin-1-yl]-3,7-dihydro-1H-purine-2,6-dione
885899-52-5 [RN]
MFCD07037315

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 639.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.5±34.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 41.72
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.73
    ACD/KOC (pH 7.4): 51.38
    Polar Surface Area: 102 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 75.9±3.0 dyne/cm
    Molar Volume: 236.9±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  1252
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -14.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1740
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9330  (months      )
   Biowin4 (Primary Survey Model) :   2.7778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3717
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2391
 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):  1.14E-009 Pa (8.52E-012 mm Hg)
  Log Koa (Koawin est  ): 15.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+003 
       Octanol/air (Koa) model:  1.28E+003 
   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 =  98.1386 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 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    :  28.89
      Log Koc:  1.461 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.104E+013  hours   (1.293E+012 days)
    Half-Life from Model Lake : 3.386E+014  hours   (1.411E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.73e-005       2.62         1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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