3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1cnc2c1c(=O)[nH]c(=O)n2C CopyCopied
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CopyCopied
YAPQBXQYLJRXSA-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
2,6-Dihydroxy-3,7-dimethyl-purine
201-494-2 [EINECS]
3,7-Dimethyl-3,7-dihydro-1H-purin-2,6-dion
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl-3,7-dihydro-1H-purine-2,6-dione
3,7-Dimethyl-xanthine
5-26-13-00553 (Beilstein Handbook Reference) [Beilstein]
83-67-0 [RN]
Diuretin
Teobromin
Theobromin
Theobromine [Wiki]
Theobromine [BAN]
16464 [Beilstein]
17186-95-7 [RN]
1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI)
2,6-Dihydroxy-3,7-dimethylpurine
3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE
3,7-dimethyl-1,3,7-trihydropurine-2,6-dione
3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3,7-dimethylpurine-2,6-dione
3,7-dimethylxanthine
3,7-Dimethylxanthine, Diurobromine, Santheose, Teobromi
Diurobromine
Santheose [Wiki]
Theobromine; 3,7-Dimethylxanthine
Theosalvose
Theostene
Thesal
THESODATE
Xanthine, 3,7-dimethyl-
AIDS022717 [DBID]
AIDS-022717 [DBID]
BRN 0016464 [DBID]
C07480 [DBID]
c1095 [DBID]
CCRIS 2350 [DBID]
CHEBI:28946 [DBID]
DivK1c_000611 [DBID]
EU-0101187 [DBID]
FEMA No. 3591 [DBID]
KBio1_000611 [DBID]
KBio2_000433 [DBID]
KBio2_003001 [DBID]
KBio2_005569 [DBID]
KBio3_001258 [DBID]
KBioGR_000666 [DBID]
KBioSS_000433 [DBID]
Lopac-T-4500 [DBID]
LS-1828 [DBID]
MLS000028407 [DBID]
NCGC00016023-01 [DBID]
NCGC00016023-02 [DBID]
NINDS_000611 [DBID]
NSC 5039 [DBID]
NSC221261 [DBID]
NSC5039 [DBID]
Prestwick_1054 [DBID]
Prestwick0_000874 [DBID]
Prestwick1_000874 [DBID]
SC 15090 [DBID]
SDCCGMLS-0002875.P003 [DBID]
SMR000058357 [DBID]
SPBio_001049 [DBID]
SPBio_002868 [DBID]
Spectrum_000053 [DBID]
Spectrum2_000985 [DBID]
Spectrum3_000279 [DBID]
Spectrum4_000403 [DBID]
T4500_SIGMA [DBID]
ZINC00002151 [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) = -0.05 Log Kow (Exper. database match) = -0.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.47 (Adapted Stein & Brown method) Melting Pt (deg C): 204.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) MP (exp database): 357 deg C Subcooled liquid VP: 7.17E-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): 1.248e+004 log Kow used: -0.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 330 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32619 mg/L Wat Sol (Exper. database match) = 330.00 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 : 1.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.147E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (exp database) Log Kaw used: -9.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.396 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): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin est ): 8.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 6.11E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.00486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8609 E-12 cm3/molecule-sec Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (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: -0.78 (expkow database) Volatilization from Water: Henry LC: 1.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.821E+007 hours (2.009E+006 days) Half-Life from Model Lake : 5.26E+008 hours (2.192E+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 0.318 13.6 1000 Water 40.5 360 1000 Soil 59.1 720 1000 Sediment 0.0742 3.24e+003 0 Persistence Time: 513 hr
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