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

7-Isobutyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC13H21N5O2
  • Average mass279.338 Da
  • Monoisotopic mass279.169525 Da
  • ChemSpider ID2397125

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(2-methylpropyl)-8-(propylamino)- [ACD/Index Name]
7-Isobutyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Isobutyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Isobutyl-3-méthyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
333752-00-4 [RN]
3-methyl-7-(2-methylpropyl)-8-(propylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3-methyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
6-hydroxy-3-methyl-7-(2-methylpropyl)-8-(propylamino)-3,7-dihydro-2H-purin-2-one
7-isobutyl-3-methyl-8-(propylamino)-1H-purine-2,6(3H,7H)-dione
7-Isobutyl-3-methyl-8-propylamino-3,7-dihydro-purine-2,6-dione

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

BAS 02999076 [DBID]
EU-0043633 [DBID]
ZINC01831175 [DBID]

    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: 1.631
    Molar Refractivity: 75.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.04
    ACD/KOC (pH 5.5): 206.55
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 12.01
    ACD/KOC (pH 7.4): 205.98
    Polar Surface Area: 79 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 211.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  114.5
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.31 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]:  6.837E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      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)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1521
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  38.2 
   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 =  53.4273 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 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    :  34.39
      Log Koc:  1.536 

 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 = 1.238 (BCF = 17.3)
       log Kow used: 2.52 (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:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00122         4.8          1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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