ChemSpider 2D Image | MFCD03044045 | C21H28N6O3

MFCD03044045

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID855725

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[4-(2-hydroxyethyl)-1-piperazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]- [ACD/Index Name]
8-[4-(2-Hydroxyethyl)-1-piperazinyl]-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[4-(2-Hydroxyethyl)-1-piperazinyl]-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-1,3-diméthyl-7-(4-méthylbenzyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD03044045
442555-98-8 [RN]
8-(4-(2-hydroxyethyl)piperazin-1-yl)-1,3-dimethyl-7-(4-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
8-(4-(2-hydroxyethyl)piperazin-1-yl)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione
8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

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

BAS 03571886 [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: 648.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 346.0±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 114.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.93
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 15.48
    ACD/KOC (pH 7.4): 218.76
    Polar Surface Area: 85 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 304.3±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):  675.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-019  (Modified Grain method)
    Subcooled liquid VP: 5.87E-016 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):  80.46
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1756.4 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 :   7.14E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -19.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3540
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8631  (months      )
   Biowin4 (Primary Survey Model) :   2.7375  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3264
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5289
 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):  7.83E-014 Pa (5.87E-016 mm Hg)
  Log Koa (Koawin est  ): 21.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+007 
       Octanol/air (Koa) model:  4.84E+008 
   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 = 168.9678 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 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    :  106.6
      Log Koc:  2.028 

 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 = 0.005 (BCF = 1.012)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+018  hours   (6.939E+016 days)
    Half-Life from Model Lake : 1.817E+019  hours   (7.57E+017 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       1.92e-005       1.52         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

    Click to predict properties on the Chemicalize site


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