- Double-bond stereo
(2Z)-6-Hydroxy-2-[4-(2-methyl-2-propanyl)benzylidene]-1-benzofuran-3(2H)-one
CC(C)(C)c1ccc(cc1)/C=C\2/C(=O)c3ccc(cc3O2)O
InChI=1S/C19H18O3/c1-19(2,3)13-6-4-12(5-7-13)10-17-18(21)15-9-8-14(20)11-16(15)22-17/h4-11,20H,1-3H3/b17-10-
RWJCELGQGGFLBR-YVLHZVERSA-N
CSID:817740, http://www.chemspider.com/Chemical-Structure.817740.html (accessed 07:39, Mar 29, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.47 (Adapted Stein & Brown method) Melting Pt (deg C): 179.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-009 (Modified Grain method) Subcooled liquid VP: 2.9E-007 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): 3.058 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.030E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -8.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6780 Biowin2 (Non-Linear Model) : 0.4525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3123 (weeks-months) Biowin4 (Primary Survey Model) : 3.3642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3462 Biowin6 (MITI Non-Linear Model): 0.1191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6115 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): 3.87E-005 Pa (2.9E-007 mm Hg) Log Koa (Koawin est ): 13.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0776 Octanol/air (Koa) model: 7.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.737 Mackay model : 0.861 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.0568 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.705E+004 Log Koc: 4.232 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 = 2.262 (BCF = 182.7) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 6.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+007 hours (6.092E+005 days) Half-Life from Model Lake : 1.595E+008 hours (6.646E+006 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00187 0.78 1000 Water 8.69 900 1000 Soil 73.9 1.8e+003 1000 Sediment 17.4 8.1e+003 0 Persistence Time: 2.11e+003 hr
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