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6,8-Bis(2-methyl-2-propanyl)-4-oxo-4H-chromene-2-carboxylic acid
CC(C)(C)c1cc2c(=O)cc(oc2c(c1)C(C)(C)C)C(=O)O
InChI=1S/C18H22O4/c1-17(2,3)10-7-11-13(19)9-14(16(20)21)22-15(11)12(8-10)18(4,5)6/h7-9H,1-6H3,(H,20,21)
CJTURQGHQPDNDA-UHFFFAOYSA-N
CSID:64766, http://www.chemspider.com/Chemical-Structure.64766.html (accessed 16:52, May 11, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.77 (Adapted Stein & Brown method) Melting Pt (deg C): 178.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-008 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 0.592 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.944E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -8.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4472 Biowin2 (Non-Linear Model) : 0.0917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3907 (weeks-months) Biowin4 (Primary Survey Model) : 3.5451 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4670 Biowin6 (MITI Non-Linear Model): 0.1507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6013 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): 0.000232 Pa (1.74E-006 mm Hg) Log Koa (Koawin est ): 13.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 10.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.318 Mackay model : 0.508 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6196 E-12 cm3/molecule-sec Half-Life = 0.685 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.217 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.9 Log Koc: 2.250 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: 5.50 (estimated) Volatilization from Water: Henry LC: 1.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.72E+006 hours (2.383E+005 days) Half-Life from Model Lake : 6.24E+007 hours (2.6E+006 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00142 10.8 1000 Water 5.46 900 1000 Soil 59.6 1.8e+003 1000 Sediment 34.9 8.1e+003 0 Persistence Time: 2.75e+003 hr
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