Try beta.chemspider
(4-Oxo-1,4-dihydropyrimido[1,2-a]benzimidazol-2-yl)acetic acid
c1ccc2c(c1)nc3n2c(=O)cc([nH]3)CC(=O)O
InChI=1S/C12H9N3O3/c16-10-5-7(6-11(17)18)13-12-14-8-3-1-2-4-9(8)15(10)12/h1-5H,6H2,(H,13,14)(H,17,18)
XOWGDFZASXYENF-UHFFFAOYSA-N
CSID:17575789, http://www.chemspider.com/Chemical-Structure.17575789.html (accessed 03:42, Jul 6, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.08 (Adapted Stein & Brown method) Melting Pt (deg C): 209.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 1.099e+004 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.025e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -13.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4707 Biowin2 (Non-Linear Model) : 0.1533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8913 (weeks ) Biowin4 (Primary Survey Model) : 3.7740 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1005 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3158 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): 5.48E-006 Pa (4.11E-008 mm Hg) Log Koa (Koawin est ): 14.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.547 Octanol/air (Koa) model: 87.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.4695 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.18 Log Koc: 1.181 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: 0.90 (estimated) Volatilization from Water: Henry LC: 5.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+012 hours (6.968E+010 days) Half-Life from Model Lake : 1.824E+013 hours (7.601E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.79e-007 1.12 1000 Water 35.3 360 1000 Soil 64.6 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 604 hr
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