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Xanthine
c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
LRFVTYWOQMYALW-UHFFFAOYSA-N
CSID:1151, http://www.chemspider.com/Chemical-Structure.1151.html (accessed 08:40, Nov 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.15 Log Kow (Exper. database match) = -0.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.74 (Adapted Stein & Brown method) Melting Pt (deg C): 212.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-010 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 1.528e+004 log Kow used: -0.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 69 mg/L (16 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2092e+005 mg/L Wat Sol (Exper. database match) = 69.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.458E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (exp database) Log Kaw used: -11.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.7003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8630 (weeks ) Biowin4 (Primary Survey Model) : 3.6283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2678 Biowin6 (MITI Non-Linear Model): 0.1486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7407 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): 3.51E-006 Pa (2.63E-008 mm Hg) Log Koa (Koawin est ): 11.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.856 Octanol/air (Koa) model: 0.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.706 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7654 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (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: -0.73 (expkow database) Volatilization from Water: Henry LC: 3.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.936E+010 hours (8.066E+008 days) Half-Life from Model Lake : 2.112E+011 hours (8.8E+009 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 4.23e-005 4.69 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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