ChemSpider 2D Image | 8-(Isobutylamino)-7-isopropyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C13H21N5O2

8-(Isobutylamino)-7-isopropyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID2806182

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(1-methylethyl)-8-[(2-methylpropyl)amino]- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-3-methyl-7-(1-methylethyl)-8-[(2-methylpropyl)amino]-
6-Hydroxy-8-(isobutylamino)-7-isopropyl-3-methyl-3,7-dihydro-2H-purin-2-one
8-(Isobutylamino)-7-isopropyl-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-(Isobutylamino)-7-isopropyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-(Isobutylamino)-7-isopropyl-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-methyl-8-(2-methylpropylamino)-7-propan-2-ylpurine-2,6-dione
6-hydroxy-3-methyl-8-[(2-methylpropyl)amino]-7-(propan-2-yl)-3,7-dihydro-2H-purin-2-one
850762-92-4 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 75.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.90
    ACD/KOC (pH 5.5): 192.35
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.87
    ACD/KOC (pH 7.4): 191.80
    Polar Surface Area: 79 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 210.8±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) =  2.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  560.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
        Subcooled liquid VP: 7.68E-010 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):  132.3
           log Kow used: 2.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  263.63 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.21E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.835E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.44  (KowWin est)
      Log Kaw used:  -11.672  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.112
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3808
       Biowin2 (Non-Linear Model)     :   0.0539
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3265
       Biowin6 (MITI Non-Linear Model):   0.0016
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1453
     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):  1.02E-007 Pa (7.68E-010 mm Hg)
      Log Koa (Koawin est  ): 14.112
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  29.3 
           Octanol/air (Koa) model:  31.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  53.2369 E-12 cm3/molecule-sec
          Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.411 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  29.43
          Log Koc:  1.469 
    
     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 = 1.182 (BCF = 15.19)
           log Kow used: 2.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.878E+010  hours   (7.826E+008 days)
        Half-Life from Model Lake : 2.049E+011  hours   (8.537E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.94  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.84  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       0.000809        4.82         1000       
       Water     16.7            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  0.123           8.1e+003     0          
         Persistence Time: 1.62e+003 hr
    
    
    
    
                        

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