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7-Bromo-5-hydroxy-1,5-dihydropyrido[2,3-b]pyrazine-2,3-dione
Br\C\2=C\N(O)/C1=N/C(=O)C(=O)NC1=C/2
InChI=1S/C7H4BrN3O3/c8-3-1-4-5(11(14)2-3)10-7(13)6(12)9-4/h1-2,14H,(H,9,12)
LAZGZBTZXQNWIU-UHFFFAOYSA-N
CSID:8690726, http://www.chemspider.com/Chemical-Structure.8690726.html (accessed 01:05, May 22, 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) = -2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.83 (Adapted Stein & Brown method) Melting Pt (deg C): 219.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-013 (Modified Grain method) Subcooled liquid VP: 7.05E-011 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): 1.265e+005 log Kow used: -2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.602E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.44 (KowWin est) Log Kaw used: -13.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7887 Biowin2 (Non-Linear Model) : 0.0826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6037 (weeks-months) Biowin4 (Primary Survey Model) : 3.7163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1803 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4802 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): 9.4E-009 Pa (7.05E-011 mm Hg) Log Koa (Koawin est ): 10.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 319 Octanol/air (Koa) model: 0.0136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.52 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.8360 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.339 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113400 E-17 cm3/molecule-sec Half-Life = 10.106 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 352.5 Log Koc: 2.547 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: -2.44 (estimated) Volatilization from Water: Henry LC: 1.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.841E+011 hours (2.434E+010 days) Half-Life from Model Lake : 6.373E+012 hours (2.655E+011 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 0.000409 2.65 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 971 hr
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