ChemSpider 2D Image | 3-Isobutyl-1-methylxanthine | C10H14N4O2

3-Isobutyl-1-methylxanthine

  • 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]
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]
3-Isobutyl-1-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Isobutyl-1-methylxanthine
1H-purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)
1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione
1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS008701 [DBID]
AIDS-008701 [DBID]
Bio1_000456 [DBID]
Bio1_000945 [DBID]
Bio1_001434 [DBID]
Bio2_000407 [DBID]
Bio2_000887 [DBID]
C13708 [DBID]
CCRIS 4290 [DBID]
DivK1c_000922 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2062 (estimated with error: 83) NIST Spectra mainlib_247949, replib_235336
      2150 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 28822584; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 28822584; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

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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