ChemSpider 2D Image | MFCD02736173 | C19H24N6O3

MFCD02736173

  • Molecular FormulaC19H24N6O3
  • Average mass384.432 Da
  • Monoisotopic mass384.190979 Da
  • ChemSpider ID2260549

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

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-methoxyethyl)-3-methyl-8-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
7-(2-Methoxyethyl)-3-methyl-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Methoxyethyl)-3-methyl-8-(4-phenyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Méthoxyéthyl)-3-méthyl-8-(4-phényl-1-pipérazinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(2-Methoxyethyl)-3-methyl-8-(4-phenylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
MFCD02736173
361174-95-0 [RN]
6-hydroxy-7-(2-methoxyethyl)-3-methyl-8-(4-phenylpiperazin-1-yl)-3,7-dihydro-2H-purin-2-one
7-(2-METHOXYETHYL)-3-ME-8-(4-PH-1-PIPERAZINYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-(2-methoxyethyl)-3-methyl-8-(4-phenylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03041357 [DBID]
ZINC01762695 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 47.88
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 98.58
    Polar Surface Area: 83 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 276.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-016  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  58.55
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -15.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0653
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8533  (months      )
   Biowin4 (Primary Survey Model) :   2.7122  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3801
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4171
 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):  5.63E-011 Pa (4.22E-013 mm Hg)
  Log Koa (Koawin est  ): 18.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+004 
       Octanol/air (Koa) model:  2.89E+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 = 237.9549 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  126.9
      Log Koc:  2.103 

 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 = 0.936 (BCF = 8.632)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.19E+014  hours   (1.746E+013 days)
    Half-Life from Model Lake : 4.571E+015  hours   (1.904E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       8.8e-005        1.08         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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