1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
O=C2Nc1ncn(c1C(=O)N2C)C CopyCopied
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CopyCopied
QUNWUDVFRNGTCO-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,7-dimethyl-Xanthine
1H-purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-
611-59-6
1,7-Dimethyl-1H-purine-2,6-dione
1,7-Dimethyl-1H-purine-2,6-dione; 2,6-Dihydroxy-1,7-dimethylpurine; Paraxanthine; 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione
1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,7-dimethyl-3H-purine-2,6-dione
1,7-dimethylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl- (9CI)
2,6-Dihydroxy-1,7-dimethylpurine
210-271-9 [EINECS]
3,7-dihydro-1,7-dimethyl-1H-purine-2,6- dione
3,7-dihydro-1,7-dimethyl-1H-purine-2,6-dione
5-26-13-00554 (Beilstein Handbook Reference) [Beilstein]
611-59-6 [RN]
C021183
Eur J Pharmacol 179: 295 (1990)
paraxanthine [Wiki]
Paraxanthine;; 1,7-Dimethylxanthine; (Impurity of Caffeine)
p-Xanthine
Xanthine, 1,7-dimethyl-
パラキサンチン [Japanese]
AIDS284441 [DBID]
AIDS-284441 [DBID]
BRN 0197907 [DBID]
c1102 [DBID]
C13747 [DBID]
CHEBI:25858 [DBID]
D5385_SIGMA [DBID]
DivK1c_000081 [DBID]
EU-0100389 [DBID]
KBio1_000081 [DBID]
KBio3_001668 [DBID]
KBioGR_001614 [DBID]
Lopac-D-5385 [DBID]
NCGC00015347-01 [DBID]
NINDS_000081 [DBID]
NSC 400018 [DBID]
NSC400018 [DBID]
SPBio_001806 [DBID]
Spectrum2_001733 [DBID]
Spectrum3_000774 [DBID]
Spectrum4_001207 [DBID]
ZINC00120234 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.39 Log Kow (Exper. database match) = -0.22 Exper. Ref: Gaspari,F & Bonati,M (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.89 (Adapted Stein & Brown method) Melting Pt (deg C): 190.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-009 (Modified Grain method) Subcooled liquid VP: 4.41E-007 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): 4149 log Kow used: -0.22 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.691E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.22 (exp database) Log Kaw used: -10.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6618 Biowin2 (Non-Linear Model) : 0.6107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8010 (weeks ) Biowin4 (Primary Survey Model) : 3.5878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1852 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5815 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): 5.88E-005 Pa (4.41E-007 mm Hg) Log Koa (Koawin est ): 9.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.051 Octanol/air (Koa) model: 0.00207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.648 Mackay model : 0.803 Octanol/air (Koa) model: 0.142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4590 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.726 (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: -0.22 (expkow database) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.491E+008 hours (1.871E+007 days) Half-Life from Model Lake : 4.899E+009 hours (2.041E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000146 4.63 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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