- Charge
3-Hydroxy-9-oxo-2,3,4,9-tetrahydro-1H-pyrrolo[2,1-b]quinazolin-10-ium
c1ccc2c(c1)c(=O)[n+]3c([nH]2)C(CC3)O
InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/p+1
SDIVYZXRQHWCKF-UHFFFAOYSA-O
CSID:3021886, http://www.chemspider.com/Chemical-Structure.3021886.html (accessed 11:32, Mar 29, 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) = -5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.11 (Adapted Stein & Brown method) Melting Pt (deg C): 204.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-012 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 1e+006 log Kow used: -5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.412e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.048E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.93 (KowWin est) Log Kaw used: -19.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5758 Biowin2 (Non-Linear Model) : 0.3393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7751 (weeks ) Biowin4 (Primary Survey Model) : 3.5756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1865 Biowin6 (MITI Non-Linear Model): 0.0770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3290 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): 8.13E-008 Pa (6.1E-010 mm Hg) Log Koa (Koawin est ): 13.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.9 Octanol/air (Koa) model: 5.93 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 = 53.3432 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.406 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 117.2 Log Koc: 2.069 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: -5.93 (estimated) Volatilization from Water: Henry LC: 1.19E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.014E+017 hours (2.922E+016 days) Half-Life from Model Lake : 7.651E+018 hours (3.188E+017 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 5.51e-011 4.81 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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