ChemSpider 2D Image | 7-[2-Hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione | C24H28N6O4

7-[2-Hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC24H28N6O4
  • Average mass464.517 Da
  • Monoisotopic mass464.217194 Da
  • ChemSpider ID3030468

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(2-naphthalenyloxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-7-[2-hydroxy-3-(2-naphthalenyloxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-
6-Hydroxy-7-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-2H-purin-2-one
7-[2-Hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-3-(2-naphtyloxy)propyl]-3-méthyl-8-(4-méthyl-1-pipérazinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
6-hydroxy-7-[2-hydroxy-3-(naphthalen-2-yloxy)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-2H-purin-2-one
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
7-[2-hydroxy-3-(naphthalen-2-yloxy)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
850751-56-3 [RN]

    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: 1.702
    Molar Refractivity: 125.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.17
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 7.68
    ACD/KOC (pH 7.4): 121.94
    Polar Surface Area: 103 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 325.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-024  (Modified Grain method)
    Subcooled liquid VP: 4.98E-020 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):  18.34
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.42 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 :   2.05E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -22.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4065
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7649  (months      )
   Biowin4 (Primary Survey Model) :   2.8081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2977
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4239
 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):  6.64E-018 Pa (4.98E-020 mm Hg)
  Log Koa (Koawin est  ): 24.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+011 
       Octanol/air (Koa) model:  3.95E+011 
   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 = 366.1277 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.034 Min
   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    :  373.8
      Log Koc:  2.573 

 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 = 0.289 (BCF = 1.945)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.156E+020  hours   (2.565E+019 days)
    Half-Life from Model Lake : 6.715E+021  hours   (2.798E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000764        0.701        1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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