Try beta.chemspider
(1-Benzyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
c1ccc(cc1)CN2c3ccccc3C(C2=O)(CC(=O)O)O
InChI=1S/C17H15NO4/c19-15(20)10-17(22)13-8-4-5-9-14(13)18(16(17)21)11-12-6-2-1-3-7-12/h1-9,22H,10-11H2,(H,19,20)
LKEBDCHEEHJJIQ-UHFFFAOYSA-N
CSID:2401065, http://www.chemspider.com/Chemical-Structure.2401065.html (accessed 08:13, May 4, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.17 (Adapted Stein & Brown method) Melting Pt (deg C): 213.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 669.4 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.993E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -12.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8330 Biowin2 (Non-Linear Model) : 0.9000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6624 (weeks-months) Biowin4 (Primary Survey Model) : 3.8612 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2707 Biowin6 (MITI Non-Linear Model): 0.0952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5013 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 14.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 33 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 = 26.9621 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.760 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 17.16 Log Koc: 1.235 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: 1.50 (estimated) Volatilization from Water: Henry LC: 5.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.753E+011 hours (7.303E+009 days) Half-Life from Model Lake : 1.912E+012 hours (7.967E+010 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000478 9.52 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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