Try beta.chemspider
Methyl 1-indolinecarboxylate
COC(=O)N1CCc2c1cccc2
InChI=1S/C10H11NO2/c1-13-10(12)11-7-6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3
FAXJQPQXTRSDGW-UHFFFAOYSA-N
CSID:601275, http://www.chemspider.com/Chemical-Structure.601275.html (accessed 18:52, Jun 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.89 (Adapted Stein & Brown method) Melting Pt (deg C): 61.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00625 (Modified Grain method) Subcooled liquid VP: 0.0137 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): 178 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.187E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -5.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7974 Biowin2 (Non-Linear Model) : 0.8888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.7172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1388 Biowin6 (MITI Non-Linear Model): 0.1738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1330 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): 1.83 Pa (0.0137 mm Hg) Log Koa (Koawin est ): 7.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-006 Octanol/air (Koa) model: 2.34E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.93E-005 Mackay model : 0.000131 Octanol/air (Koa) model: 0.00187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0296 E-12 cm3/molecule-sec Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115 Log Koc: 2.061 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.114E-019 L/mol-sec Kb Half-Life at pH 8: 1.972E+017 years Kb Half-Life at pH 7: 1.972E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.558 (BCF = 36.12) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3576 hours (149 days) Half-Life from Model Lake : 3.913E+004 hours (1630 days) Removal In Wastewater Treatment: Total removal: 5.15 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.369 11.7 1000 Water 18.5 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.36 8.1e+003 0 Persistence Time: 1.12e+003 hr
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