Try beta.chemspider
2-{[(2,4,6-Trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzoic acid
c1ccc(c(c1)C(=O)O)NC=C2C(=O)NC(=O)NC2=O
InChI=1S/C12H9N3O5/c16-9-7(10(17)15-12(20)14-9)5-13-8-4-2-1-3-6(8)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)
JTKHUIVPXZCMCB-UHFFFAOYSA-N
CSID:4643039, http://www.chemspider.com/Chemical-Structure.4643039.html (accessed 13:51, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.36 (Adapted Stein & Brown method) Melting Pt (deg C): 293.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-016 (Modified Grain method) Subcooled liquid VP: 9.13E-013 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): 3778 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8251.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.116E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -20.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5596 Biowin2 (Non-Linear Model) : 0.4051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5439 (weeks-months) Biowin4 (Primary Survey Model) : 3.3500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1517 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3686 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): 1.22E-010 Pa (9.13E-013 mm Hg) Log Koa (Koawin est ): 21.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+004 Octanol/air (Koa) model: 3.85E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7022 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.196 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 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 : 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: 0.77 (estimated) Volatilization from Water: Henry LC: 9.2E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.056E+019 hours (4.399E+017 days) Half-Life from Model Lake : 1.152E+020 hours (4.799E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.59e-009 9.75 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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