ChemSpider 2D Image | IBMX | C10H14N4O2

IBMX

  • Molecular FormulaC10H14N4O2
  • Average mass222.244 Da
  • Monoisotopic mass222.111679 Da
  • ChemSpider ID3627

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- [ACD/Index Name]
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
1-methyl-3-isobutylxanthine
249-259-3 [EINECS]
28822-58-4 [RN]
3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione
3-Isobutyl-1-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005584 [DBID]
TBT296U68M [DBID]
ZD8500000 [DBID]
AIDS008701 [DBID]
AIDS-008701 [DBID]
Bio1_000456 [DBID]
Bio1_000945 [DBID]
Bio1_001434 [DBID]
Bio2_000407 [DBID]
Bio2_000887 [DBID]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 445.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.3±26.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.05
    ACD/KOC (pH 5.5): 110.86
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.80
    ACD/KOC (pH 7.4): 105.51
    Polar Surface Area: 69 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 173.9±3.0 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) =  1.01
        Log Kow (Exper. database match) =  1.15
           Exper. Ref:  Pomona (1987)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.59E-010  (Modified Grain method)
        MP  (exp database):  200-201 deg C
        Subcooled liquid VP: 6.03E-008 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):  3490
           log Kow used: 1.15 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1112.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.92E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.198E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.15  (exp database)
      Log Kaw used:  -9.795  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.945
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6417
       Biowin2 (Non-Linear Model)     :   0.4633
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7080  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5271  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0591
       Biowin6 (MITI Non-Linear Model):   0.0329
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3621
     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):  8.04E-006 Pa (6.03E-008 mm Hg)
      Log Koa (Koawin est  ): 10.945
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.373 
           Octanol/air (Koa) model:  0.0216 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.931 
           Mackay model           :  0.968 
           Octanol/air (Koa) model:  0.634 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.1558 E-12 cm3/molecule-sec
          Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.907 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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 = 0.185 (BCF = 1.533)
           log Kow used: 1.15 (expkow database)
    
     Volatilization from Water:
        Henry LC:  3.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.227E+008  hours   (9.278E+006 days)
        Half-Life from Model Lake : 2.429E+009  hours   (1.012E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.00088         9.81         1000       
       Water     38.8            900          1000       
       Soil      61.1            1.8e+003     1000       
       Sediment  0.0849          8.1e+003     0          
         Persistence Time: 1.08e+003 hr
    
    
    
    
                        

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