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3-sec-Butyl-6-hydroxy-4-methyl-8-oxo-8H-isochromene-7-carboxylic acid
CCC(C)c1c(c-2cc(c(c(=O)c2co1)C(=O)O)O)C
InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,16H,4H2,1-3H3,(H,18,19)
HPWUXQWJZVSQOR-UHFFFAOYSA-N
CSID:10222476, http://www.chemspider.com/Chemical-Structure.10222476.html (accessed 21:29, Jul 1, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.74 (Adapted Stein & Brown method) Melting Pt (deg C): 191.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-011 (Modified Grain method) Subcooled liquid VP: 4.39E-009 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): 495.6 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 392.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.773E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -12.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5069 Biowin2 (Non-Linear Model) : 0.0458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0820 (weeks ) Biowin4 (Primary Survey Model) : 3.9322 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3640 Biowin6 (MITI Non-Linear Model): 0.1052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0191 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): 5.85E-007 Pa (4.39E-009 mm Hg) Log Koa (Koawin est ): 14.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13 Octanol/air (Koa) model: 52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.5047 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.776 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.378750 E-17 cm3/molecule-sec Half-Life = 0.137 Days (at 7E11 mol/cm3) Half-Life = 3.283 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.26 (estimated) Volatilization from Water: Henry LC: 2.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.634E+010 hours (1.931E+009 days) Half-Life from Model Lake : 5.056E+011 hours (2.106E+010 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.000101 1.05 1000 Water 20.3 360 1000 Soil 79.6 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 735 hr
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