ChemSpider 2D Image | Theacrine | C9H12N4O3

Theacrine

  • Molecular FormulaC9H12N4O3
  • Average mass224.217 Da
  • Monoisotopic mass224.090942 Da
  • ChemSpider ID67862

More details:

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

1,3,7,9-Tetramethyl-7,9-dihydro-1H-purin-2,6,8(3H)-trion [German] [ACD/IUPAC Name]
1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione [ACD/IUPAC Name]
1,3,7,9-Tétraméthyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione [French] [ACD/IUPAC Name]
1,3,7,9-tetramethyluric acid
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7,9-tetramethyl- [ACD/Index Name]
218-994-1 [EINECS]
2309-49-1 [RN]
7,9-Dihydro-1,3,7,9-tetramethyl-1H-purine-2,6,8(3H)-trione
EJ939L81MY
Temorine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ba 2750 [DBID]
AI3-52596 [DBID]
NSC 8809 [DBID]
NSC8809 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var . kucha) and exhibits anti-inflammatory and analgesic properties. ChEBI CHEBI:139388

    • Compound Source:

      caffeine degradation II PlantCyc CPD-12505
      Linum usitatissimum PlantCyc CPD-12505

    • Bio Activity:

      1,3,7,9-tetramethylurate -> O(2),1,7,9-tetramethylurate PlantCyc CPD-12505
      1,3,7-trimethylurate + a methylated methyl donor -> 1,3,7,9-tetramethylurate + a demethylated methyl donor PlantCyc CPD-12505
  • Gas Chromatography

    • Retention Index (Kovats):

      2059 (estimated with error: 89) NIST Spectra mainlib_105047

    • Retention Index (Normal Alkane):

      2183 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 2309491; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 2309491; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 295.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 121.6±22.5 °C
Index of Refraction: 1.650
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.65
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.65
Polar Surface Area: 64 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 150.6±5.0 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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  4.634e+004
       log Kow used: -1.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18539 mg/L
    Wat Sol (Exper. database match) =  25000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -13.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6408
   Biowin2 (Non-Linear Model)     :   0.4563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5464 E-12 cm3/molecule-sec
      Half-Life =     0.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.479 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.154E+012  hours   (1.314E+011 days)
    Half-Life from Model Lake :  3.44E+013  hours   (1.433E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.11e-009       15.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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