1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1cnc2c1c(=O)n(c(=O)n2C)C CopyCopied
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CopyCopied
RYYVLZVUVIJVGH-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1,3,7-Trimethyl-3,7-dihydro-1H-purin-2,6-dion
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3,7-Triméthyl-3,7-dihydro-1H-purine-2,6-dione
1H-purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
1-methyl-Theobromine
58-08-2 [RN]
7-methyl Theophylline
Caffeina [Italian]
Caffeine [Wiki] [BAN] [JAN]
trimethylxanthine
1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
1,3,7-trimethyl-2,6-dioxopurine
1,3,7-Trimethyl-3,7-dihydro-purine-2,6-dione
1,3,7-Trimethylpurine-2,6-dione
1,3,7-TRIMETHYLXANTHINE
17705 [Beilstein]
1-methyltheobromine
200-362-1 [EINECS]
3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
3,7-dihydro-1,3,7-trimethyl-1H-purine
3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
5-26-13-00558 [Beilstein]
7-methyltheophylline
Alert-pep
Anacin [Wiki]
Cafamil
Cafecon
cafeina
cafeine
Cafergot [Wiki]
Caffedrine
Caffein [Wiki]
caffenium
Caffine
Cafipel
Coffein [German]
Coffein
Coffeine [Wiki]
Coffeinum
Coffeinum N
Coffeinum Purrum
D002110
Dasin
Dexitac
DHCplus
Durvitan
Eldiatric C
guaranine [Wiki]
HYCOMINE [Wiki]
Kofein [Czech]
Koffein [German]
Koffein
LANORINAL
mateina
Methyltheobromide
methyltheobromine [Wiki]
Midol Maximum Strength
Nix Nap
No Doz
Nodaca
NO-Doz
NORGESIC
Organex
Percoffedrinol N
Phensal
Quick-Pep
Refresh'N
Shape Plus
Stim
Synalgos
Synalgos-DC
teina
THEIN
theine [Wiki]
Theobromine, 1-methyl-
Theophylline, 7-methyl
Tirend
Tri-Aqua
Vanquish [Wiki]
Vivarin [Wiki]
Wigraine
Xanthine, 1,3,7-trimethyl
咖啡因 [Chinese]
27602_FLUKA [DBID]
75035_FLUKA [DBID]
AI3-20154 [DBID]
AIDS001649 [DBID]
AIDS-001649 [DBID]
Bio1_000473 [DBID]
Bio1_000962 [DBID]
Bio1_001451 [DBID]
bmse000206 [DBID]
BRN 0017705 [DBID]
C07481 [DBID]
C0750_SIAL [DBID]
c1094 [DBID]
C1778_SIAL [DBID]
C6035_SIGMA [DBID]
C7731_SIAL [DBID]
C8960_SIAL [DBID]
CCRIS 1314 [DBID]
CHEBI:27732 [DBID]
D00528 [DBID]
DivK1c_000730 [DBID]
EU-0100228 [DBID]
FEMA No. 2224 [DBID]
HSDB 36 [DBID]
KBio1_000730 [DBID]
KBio2_001781 [DBID]
KBio2_004349 [DBID]
KBio2_006917 [DBID]
KBio3_001141 [DBID]
KBioGR_002325 [DBID]
KBioSS_001781 [DBID]
Lopac-C-0750 [DBID]
LS-237 [DBID]
NCGC00015208-01 [DBID]
NCGC00015208-02 [DBID]
NCGC00090699-01 [DBID]
nchembio.63-comp5 [DBID]
nchembio774-comp2 [DBID]
NCI-C02733 [DBID]
NCIOpen2_008255 [DBID]
NINDS_000730 [DBID]
NSC 5036 [DBID]
NSC5036 [DBID]
SDCCGMLS-0064595.P001 [DBID]
SDCCGMLS-0064595.P002 [DBID]
SPBio_001222 [DBID]
Spectrum_001301 [DBID]
Spectrum2_001261 [DBID]
Spectrum3_000321 [DBID]
Spectrum4_001782 [DBID]
TNP00310 [DBID]
W222402_ALDRICH [DBID]
ZINC00001084 [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) = 0.16 Log Kow (Exper. database match) = -0.07 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.85 (Adapted Stein & Brown method) Melting Pt (deg C): 180.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-009 (Modified Grain method) MP (exp database): 238 deg C Subcooled liquid VP: 1.46E-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): 2632 log Kow used: -0.07 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.16e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11308 mg/L Wat Sol (Exper. database match) = 21600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.116E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.07 (exp database) Log Kaw used: -8.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6551 Biowin2 (Non-Linear Model) : 0.5625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7700 (weeks ) Biowin4 (Primary Survey Model) : 3.5676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1439 Biowin6 (MITI Non-Linear Model): 0.0521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5019 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): 0.000195 Pa (1.46E-006 mm Hg) Log Koa (Koawin est ): 8.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0154 Octanol/air (Koa) model: 0.000143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.358 Mackay model : 0.552 Octanol/air (Koa) model: 0.0113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4185 E-12 cm3/molecule-sec Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.455 (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: -0.07 (expkow database) Volatilization from Water: Henry LC: 3.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.279E+007 hours (9.496E+005 days) Half-Life from Model Lake : 2.486E+008 hours (1.036E+007 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 0.00382 13.2 1000 Water 38.6 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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