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1,3-Dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydro-6-pteridinecarboxylic acid
Cn1c2c(c(=O)n(c1=O)C)nc(c(=O)[nH]2)C(=O)O
InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)
HXXQJEUEICLLLJ-UHFFFAOYSA-N
CSID:718347, http://www.chemspider.com/Chemical-Structure.718347.html (accessed 09:39, Apr 23, 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) = -1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.90 (Adapted Stein & Brown method) Melting Pt (deg C): 240.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-012 (Modified Grain method) Subcooled liquid VP: 8.59E-010 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): 4.961e+004 log Kow used: -1.92 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1200 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5429e+005 mg/L Wat Sol (Exper. database match) = 1200.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.716E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.92 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9103 Biowin2 (Non-Linear Model) : 0.9406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9523 (weeks ) Biowin4 (Primary Survey Model) : 4.0749 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2705 Biowin6 (MITI Non-Linear Model): 0.0632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2958 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): 1.15E-007 Pa (8.59E-010 mm Hg) Log Koa (Koawin est ): 13.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.2 Octanol/air (Koa) model: 5.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8952 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (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: -1.92 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.438E+013 hours (3.099E+012 days) Half-Life from Model Lake : 8.114E+014 hours (3.381E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.87e-007 4.89 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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