Try beta.chemspider
[2-(4-Methylphenyl)-5-oxo-1-cyclopenten-1-yl]acetic acid
Cc1ccc(cc1)C2=C(C(=O)CC2)CC(=O)O
InChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
BALIATPFOUBDIU-UHFFFAOYSA-N
CSID:707361, http://www.chemspider.com/Chemical-Structure.707361.html (accessed 14:16, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.88 (Adapted Stein & Brown method) Melting Pt (deg C): 147.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-005 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): 293.4 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.540E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7721 Biowin2 (Non-Linear Model) : 0.6239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9576 (weeks ) Biowin4 (Primary Survey Model) : 3.8103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4892 Biowin6 (MITI Non-Linear Model): 0.3862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3366 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 12.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 0.381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.0248 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.188 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.87 Log Koc: 1.918 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: 2.82 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.543E+007 hours (3.559E+006 days) Half-Life from Model Lake : 9.319E+008 hours (3.883E+007 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000196 0.274 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.209 3.24e+003 0 Persistence Time: 765 hr
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