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- Double-bond stereo
(3E)-5-(4-Biphenylyl)-3-(3-methoxybenzylidene)-2(3H)-furanone
COc1cccc(c1)/C=C/2\C=C(OC2=O)c3ccc(cc3)c4ccccc4
InChI=1S/C24H18O3/c1-26-22-9-5-6-17(15-22)14-21-16-23(27-24(21)25)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-16H,1H3/b21-14+
VHURIXQNSVWNPD-KGENOOAVSA-N
CSID:4764039, http://www.chemspider.com/Chemical-Structure.4764039.html (accessed 02:04, Jul 4, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.01 (Adapted Stein & Brown method) Melting Pt (deg C): 216.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 0.2432 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0053304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.744E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -6.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0130 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5201 (weeks-months) Biowin4 (Primary Survey Model) : 3.6474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3164 Biowin6 (MITI Non-Linear Model): 0.0912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0631 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): 6.71E-007 Pa (5.03E-009 mm Hg) Log Koa (Koawin est ): 12.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47 Octanol/air (Koa) model: 0.289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.6187 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.082 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min 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 : 5.048E+005 Log Koc: 5.703 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 = 3.249 (BCF = 1773) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 2.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.937E+005 hours (1.64E+004 days) Half-Life from Model Lake : 4.295E+006 hours (1.789E+005 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.00666 0.213 1000 Water 10.5 900 1000 Soil 57.6 1.8e+003 1000 Sediment 31.9 8.1e+003 0 Persistence Time: 1.52e+003 hr
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