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Methyl 1H-indene-3-carboxylate
COC(=O)C1=CCc2c1cccc2
InChI=1S/C11H10O2/c1-13-11(12)10-7-6-8-4-2-3-5-9(8)10/h2-5,7H,6H2,1H3
MLCZDADAEVAQBF-UHFFFAOYSA-N
CSID:2041658, http://www.chemspider.com/Chemical-Structure.2041658.html (accessed 16:29, Apr 24, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.81 (Adapted Stein & Brown method) Melting Pt (deg C): 47.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00939 (Modified Grain method) Subcooled liquid VP: 0.0152 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): 217.1 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.914E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -4.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8935 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8796 (weeks ) Biowin4 (Primary Survey Model) : 3.7568 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5214 Biowin6 (MITI Non-Linear Model): 0.5858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3513 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.03 Pa (0.0152 mm Hg) Log Koa (Koawin est ): 6.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-006 Octanol/air (Koa) model: 1.79E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.35E-005 Mackay model : 0.000118 Octanol/air (Koa) model: 0.000143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7855 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.587 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 8.59E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 476.5 Log Koc: 2.678 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.493 (BCF = 31.12) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.38E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 326 hours (13.58 days) Half-Life from Model Lake : 3667 hours (152.8 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.166 1.57 1000 Water 25.9 360 1000 Soil 73.6 720 1000 Sediment 0.329 3.24e+003 0 Persistence Time: 452 hr
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