ChemSpider 2D Image | MFCD02984681 | C25H28N6O2

MFCD02984681

  • Molecular FormulaC25H28N6O2
  • Average mass444.529 Da
  • Monoisotopic mass444.227386 Da
  • ChemSpider ID566190

More details:

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

1,3-Dimethyl-7-(3-methylbenzyl)-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(3-methylbenzyl)-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(3-méthylbenzyl)-8-(4-phényl-1-pipérazinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3-dimethyl-7-(3-methylbenzyl)-8-(4-phenylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
1,3-Dimethyl-7-(3-methyl-benzyl)-8-(4-phenyl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
MFCD02984681
1,3-dimethyl-7-(3-methylbenzyl)-8-(4-phenylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-phenylpiperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03041326 [DBID]
MLS000073595 [DBID]
SMR000011813 [DBID]
ZINC00629037 [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: 670.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.2±34.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 129.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 255.90
    ACD/KOC (pH 5.5): 1526.56
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 489.82
    ACD/KOC (pH 7.4): 2921.98
    Polar Surface Area: 65 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 342.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-016  (Modified Grain method)
    Subcooled liquid VP: 2.6E-013 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):  0.1129
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -14.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3082
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6544  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5667  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6406
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9726
 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):  3.47E-011 Pa (2.6E-013 mm Hg)
  Log Koa (Koawin est  ): 19.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+004 
       Octanol/air (Koa) model:  1.29E+007 
   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 = 241.1246 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  3.07E+004
      Log Koc:  4.487 

 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 = 3.046 (BCF = 1113)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+013  hours   (1.491E+012 days)
    Half-Life from Model Lake : 3.903E+014  hours   (1.626E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.000386        1.06         1000       
   Water     3.18            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

    Click to predict properties on the Chemicalize site


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