Try beta.chemspider
2,3-Dihydro-1H-indol-1-ylacetic acid
c1ccc2c(c1)CCN2CC(=O)O
InChI=1S/C10H11NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-4H,5-7H2,(H,12,13)
ZYKYVZPUUGVMFE-UHFFFAOYSA-N
CSID:650956, http://www.chemspider.com/Chemical-Structure.650956.html (accessed 01:40, Jul 2, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.92 (Adapted Stein & Brown method) Melting Pt (deg C): 111.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-005 (Modified Grain method) Subcooled liquid VP: 0.000638 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): 3640 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.816E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -6.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5853 Biowin2 (Non-Linear Model) : 0.3751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8425 (weeks ) Biowin4 (Primary Survey Model) : 3.6211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3276 Biowin6 (MITI Non-Linear Model): 0.2187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6495 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): 0.0851 Pa (0.000638 mm Hg) Log Koa (Koawin est ): 8.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E-005 Octanol/air (Koa) model: 7.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00127 Mackay model : 0.00281 Octanol/air (Koa) model: 0.00559 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.1577 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00204 (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: 1.86 (estimated) Volatilization from Water: Henry LC: 6.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+005 hours (5255 days) Half-Life from Model Lake : 1.376E+006 hours (5.733E+004 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.0676 1.33 1000 Water 28.3 360 1000 Soil 71.5 720 1000 Sediment 0.087 3.24e+003 0 Persistence Time: 533 hr
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