5-(5-Isopropyl-4-methoxy-2-methylphenyl)-2-methyl-3-furoic acid
Cc1cc(c(cc1c2cc(c(o2)C)C(=O)O)C(C)C)OC
InChI=1S/C17H20O4/c1-9(2)12-7-13(10(3)6-15(12)20-5)16-8-14(17(18)19)11(4)21-16/h6-9H,1-5H3,(H,18,19)
GXFOZKXZPYHAOL-UHFFFAOYSA-N
CSID:844124, http://www.chemspider.com/Chemical-Structure.844124.html (accessed 16:28, Mar 28, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.68 (Adapted Stein & Brown method) Melting Pt (deg C): 170.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-008 (Modified Grain method) Subcooled liquid VP: 2.46E-006 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): 0.219 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25617 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 : 1.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -7.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0831 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3672 (weeks-months) Biowin4 (Primary Survey Model) : 3.3110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5256 Biowin6 (MITI Non-Linear Model): 0.3240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0702 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): 0.000328 Pa (2.46E-006 mm Hg) Log Koa (Koawin est ): 12.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00915 Octanol/air (Koa) model: 2.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.423 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.6872 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2912 Log Koc: 3.464 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 = 0.750 (BCF = 5.623) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.571E+005 hours (3.571E+004 days) Half-Life from Model Lake : 9.35E+006 hours (3.896E+005 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.00693 3.39 1000 Water 4.87 900 1000 Soil 54.8 1.8e+003 1000 Sediment 40.3 8.1e+003 0 Persistence Time: 2.82e+003 hr
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