Try beta.chemspider
4-(3-{[(2-Cyclopentyl-2,6,7-trimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}phenoxy)benzoic acid
O=C(O)c5ccc(Oc1cccc(c1)COc2c(c(c3c(c2)CC(C3=O)(C)C4CCCC4)C)C)cc5
InChI=1S/C31H32O5/c1-19-20(2)28-23(17-31(3,29(28)32)24-8-4-5-9-24)16-27(19)35-18-21-7-6-10-26(15-21)36-25-13-11-22(12-14-25)30(33)34/h6-7,10-16,24H,4-5,8-9,17-18H2,1-3H3,(H,33,34)
JFVSGBOURGHIKT-UHFFFAOYSA-N
CSID:9772999, http://www.chemspider.com/Chemical-Structure.9772999.html (accessed 06:14, Jul 6, 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) = 9.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.25 (Adapted Stein & Brown method) Melting Pt (deg C): 274.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-014 (Modified Grain method) Subcooled liquid VP: 9.91E-012 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): 5.929e-006 log Kow used: 9.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3151e-005 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 : 2.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.882E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.58 (KowWin est) Log Kaw used: -11.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9444 Biowin2 (Non-Linear Model) : 0.9310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6408 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9293 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3605 Biowin6 (MITI Non-Linear Model): 0.0542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5201 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): 1.32E-009 Pa (9.91E-012 mm Hg) Log Koa (Koawin est ): 21.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+003 Octanol/air (Koa) model: 7.74E+008 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 = 190.2260 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.675 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 : 3.27E+005 Log Koc: 5.515 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: 9.58 (estimated) Volatilization from Water: Henry LC: 2.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.369E+010 hours (1.82E+009 days) Half-Life from Model Lake : 4.766E+011 hours (1.986E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00254 1.35 1000 Water 0.656 4.32e+003 1000 Soil 46.9 8.64e+003 1000 Sediment 52.4 3.89e+004 0 Persistence Time: 1.28e+004 hr
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