ChemSpider 2D Image | 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine | C26H25N5O2

7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine

  • Molecular FormulaC26H25N5O2
  • Average mass439.509 Da
  • Monoisotopic mass439.200836 Da
  • ChemSpider ID17228865

More details:






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

2H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 5-methyl-7-(2-methylpropyl)-2-(1-naphthalenylmethyl)-3-(4-pyridinyl)- [ACD/Index Name]
5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-(pyridin-4-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
7-Isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidin-4,6(5H,7H)-dion [German] [ACD/IUPAC Name]
7-Isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione [ACD/IUPAC Name]
7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine
7-Isobutyl-5-méthyl-2-(1-naphtylméthyl)-3-(4-pyridinyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione [French] [ACD/IUPAC Name]
482584-49-6 [RN]
5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
5-methyl-7-(2-methylpropyl)-2-[(naphthalen-1-yl)methyl]-3-(pyridin-4-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6-(5H,7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

003 [DBID]
  • Miscellaneous
    • Chemical Class:

      A pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. ChEBI CHEBI:39506

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 665.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 770.05
ACD/KOC (pH 5.5): 4020.65
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 791.76
ACD/KOC (pH 7.4): 4133.98
Polar Surface Area: 71 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 341.9±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-016  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  0.09037
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -14.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3837
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5942
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0415
 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):  9.35E-011 Pa (7.01E-013 mm Hg)
  Log Koa (Koawin est  ): 19.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+004 
       Octanol/air (Koa) model:  9.64E+006 
   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 = 100.2380 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 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    :  9.838E+004
      Log Koc:  4.993 

 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 = 3.162 (BCF = 1452)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+013  hours   (7.844E+011 days)
    Half-Life from Model Lake : 2.054E+014  hours   (8.557E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000692        2.56         1000       
   Water     6.11            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 3.5e+003 hr




                    

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