ChemSpider 2D Image | MFCD00687874 | C24H26N6O3

MFCD00687874

  • Molecular FormulaC24H26N6O3
  • Average mass446.502 Da
  • Monoisotopic mass446.206635 Da
  • ChemSpider ID937790

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[4-(4-methoxyphenyl)-1-piperazinyl]-3-methyl-7-(phenylmethyl)- [ACD/Index Name]
331666-83-2 [RN]
7-Benzyl-8-[4-(4-methoxyphenyl)-1-piperazinyl]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-8-[4-(4-methoxyphenyl)-1-piperazinyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-8-[4-(4-méthoxyphényl)-1-pipérazinyl]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD00687874
7-benzyl-6-hydroxy-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-3,7-dihydro-2H-purin-2-one
7-BENZYL-8-(4-(4-METHOXY-PH)-1-PIPERAZINYL)-3-ME-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-benzyl-8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
7-benzyl-8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00387089 [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: 1.688
    Molar Refractivity: 125.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 6.74
    ACD/KOC (pH 5.5): 74.58
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.08
    ACD/KOC (pH 7.4): 565.56
    Polar Surface Area: 83 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 327.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-018  (Modified Grain method)
    Subcooled liquid VP: 4.7E-015 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):  0.4157
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -16.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3845
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7095  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4927
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4228
 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):  6.27E-013 Pa (4.7E-015 mm Hg)
  Log Koa (Koawin est  ): 20.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E+006 
       Octanol/air (Koa) model:  1.1E+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 = 213.6734 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  1.064E+004
      Log Koc:  4.027 

 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 = 2.525 (BCF = 334.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+015  hours   (6.122E+013 days)
    Half-Life from Model Lake : 1.603E+016  hours   (6.679E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000696        1.2          1000       
   Water     4.01            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.82            3.89e+004    0          
     Persistence Time: 7.91e+003 hr

    Click to predict properties on the Chemicalize site


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