ChemSpider 2D Image | MFCD03933602 | C17H15N5O2

MFCD03933602

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID813623

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

1H-Purine-2,6-dione, 8-amino-3,7-dihydro-3-methyl-7-(1-naphthalenylmethyl)- [ACD/Index Name]
476480-57-6 [RN]
8-Amino-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Amino-3-methyl-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Amino-3-méthyl-7-(1-naphtylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-amino-3-methyl-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione
MFCD03933602
8-amino-3-methyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1h-purine-2,6-dione
8-amino-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
8-Amino-3-methyl-7-naphthalen-1-ylmethyl-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05914570 [DBID]
ZINC00527163 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.763
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.56
    ACD/KOC (pH 5.5): 354.08
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.42
    ACD/KOC (pH 7.4): 352.08
    Polar Surface Area: 93 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 66.6±7.0 dyne/cm
    Molar Volume: 213.7±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) =  2.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  681.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  297.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.94E-016  (Modified Grain method)
        Subcooled liquid VP: 5.34E-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):  71.26
           log Kow used: 2.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.1291 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.54E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.931E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.47  (KowWin est)
      Log Kaw used:  -14.731  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.201
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3608
       Biowin2 (Non-Linear Model)     :   0.0304
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2757  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3993
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1967
     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):  7.12E-011 Pa (5.34E-013 mm Hg)
      Log Koa (Koawin est  ): 17.201
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.21E+004 
           Octanol/air (Koa) model:  3.9E+004 
       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 =  92.1643 E-12 cm3/molecule-sec
          Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.393 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    :  603.8
          Log Koc:  2.781 
    
     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 = 1.203 (BCF = 15.96)
           log Kow used: 2.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.312E+013  hours   (9.632E+011 days)
        Half-Life from Model Lake : 2.522E+014  hours   (1.051E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.01  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.91  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       0.00138         2.79         1000       
       Water     16.4            900          1000       
       Soil      83.5            1.8e+003     1000       
       Sediment  0.127           8.1e+003     0          
         Persistence Time: 1.62e+003 hr
    
    
    
    
                        

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