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- Double-bond stereo
(2Z)-6-[(3-Methyl-2-buten-1-yl)oxy]-2-[4-(2-methyl-2-propanyl)benzylidene]-1-benzofuran-3(2H)-one
CC(=CCOc1ccc2c(c1)O/C(=C\c3ccc(cc3)C(C)(C)C)/C2=O)C
InChI=1S/C24H26O3/c1-16(2)12-13-26-19-10-11-20-21(15-19)27-22(23(20)25)14-17-6-8-18(9-7-17)24(3,4)5/h6-12,14-15H,13H2,1-5H3/b22-14-
NCZNESGIWCKTFZ-HMAPJEAMSA-N
CSID:1505965, http://www.chemspider.com/Chemical-Structure.1505965.html (accessed 06:35, May 8, 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) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.11 (Adapted Stein & Brown method) Melting Pt (deg C): 188.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-009 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 0.003011 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.383E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -5.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6617 Biowin2 (Non-Linear Model) : 0.5454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0473 (months ) Biowin4 (Primary Survey Model) : 3.3034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3310 Biowin6 (MITI Non-Linear Model): 0.0669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7209 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): 2.76E-005 Pa (2.07E-007 mm Hg) Log Koa (Koawin est ): 12.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 0.951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.797 Mackay model : 0.897 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.7863 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.785 Min Ozone Reaction: OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.846 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.27E+004 Log Koc: 4.862 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 = 3.553 (BCF = 3576) log Kow used: 7.30 (estimated) Volatilization from Water: Henry LC: 1.26E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8849 hours (368.7 days) Half-Life from Model Lake : 9.669E+004 hours (4029 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00319 0.312 1000 Water 1.48 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.63e+003 hr
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