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- Double-bond stereo
(3E)-5-(2,4-Dimethoxyphenyl)-3-(5H-indeno[1,2-b]pyridin-5-ylidene)-2(3H)-furanone
COc1ccc(c(c1)OC)C2=C/C(=C\3/c4ccccc4-c5c3cccn5)/C(=O)O2
InChI=1S/C24H17NO4/c1-27-14-9-10-17(20(12-14)28-2)21-13-19(24(26)29-21)22-15-6-3-4-7-16(15)23-18(22)8-5-11-25-23/h3-13H,1-2H3/b22-19+
YWNHTWKUYZAAKJ-ZBJSNUHESA-N
CSID:4452701, http://www.chemspider.com/Chemical-Structure.4452701.html (accessed 06:36, Apr 25, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.28 (Adapted Stein & Brown method) Melting Pt (deg C): 240.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-012 (Modified Grain method) Subcooled liquid VP: 8.4E-010 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): 0.5371 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.710E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -11.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8484 Biowin2 (Non-Linear Model) : 0.9890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1617 (months ) Biowin4 (Primary Survey Model) : 3.6590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3614 Biowin6 (MITI Non-Linear Model): 0.0665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8181 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): 1.12E-007 Pa (8.4E-010 mm Hg) Log Koa (Koawin est ): 14.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.8 Octanol/air (Koa) model: 226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.4092 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.550 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1399.679932 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.179 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.823E+005 Log Koc: 5.582 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 = 1.778 (BCF = 59.99) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 4.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.6E+010 hours (1.083E+009 days) Half-Life from Model Lake : 2.836E+011 hours (1.182E+010 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000228 0.0192 1000 Water 12 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.51 1.3e+004 0 Persistence Time: 2.13e+003 hr
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