|
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
5236
|
|
Empirical Formula: |
C7H8N4O2
|
|
Molecular Weight: |
180.164
|
|
Nominal Mass: |
180
Da
|
|
Average Mass: |
180.164
Da
|
|
Monoisotopic Mass: |
180.064726
Da
|
|
|
|
Systematic Name: |
3,7-dimethylpurine-2,6-dione
|
|
SMILES: |
O=C2N(c1ncn(c1C(=O)N2)C)C
Copy
|
|
InChI: |
InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Copy
|
|
InChIKey: |
YAPQBXQYLJRXSA-UHFFFAOYAW
|
|
Std. InChI: |
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)
Copy
|
|
Std. InChIKey: |
YAPQBXQYLJRXSA-UHFFFAOYSA-N
|
User Data
- experimental physchem properties
-
|
|
The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
|
 |
- miscellaneous
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-
201-494-2
[EINECS/ELINCS]
3,7-Dimethyl-3,7-dihydro-1H-purin-2,6-dion
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
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
More...
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
2,6-DIHYDROXY-3,7-DIMETHYL-PURINE
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
3,7-dimethylpurine-2,6-dione
3,7-Dimethylxanthine
Diurobromine
Santheose
[Wiki]
Theosalvose
Theostene
Thesal
THESODATE
Xanthine, 3,7-dimethyl-
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
AIDS022717
AIDS-022717
BRN 0016464
C07480
c1095
CCRIS 2350
CHEBI:28946
DivK1c_000611
EU-0101187
FEMA No. 3591
More...
KBio1_000611
KBio2_000433
KBio2_003001
KBio2_005569
KBio3_001258
KBioGR_000666
KBioSS_000433
Lopac-T-4500
LS-1828
MLS000028407
NCGC00016023-01
NCGC00016023-02
NINDS_000611
NSC 5039
NSC221261
NSC5039
Prestwick_1054
Prestwick0_000874
Prestwick1_000874
SC 15090
SDCCGMLS-0002875.P003
SMR000058357
SPBio_001049
SPBio_002868
Spectrum_000053
Spectrum2_000985
Spectrum3_000279
Spectrum4_000403
T4500_SIGMA
ZINC00002151
Less...
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
|
|