- Double-bond stereo
(3Z)-5-(2,5-Dimethylphenyl)-3-(5H-indeno[1,2-b]pyridin-5-ylidene)-2(3H)-furanone
Cc1ccc(c(c1)C2=C/C(=C/3\c4ccccc4-c5c3cccn5)/C(=O)O2)C
InChI=1S/C24H17NO2/c1-14-9-10-15(2)19(12-14)21-13-20(24(26)27-21)22-16-6-3-4-7-17(16)23-18(22)8-5-11-25-23/h3-13H,1-2H3/b22-20-
TVOCLYXRJGHBCC-XDOYNYLZSA-N
CSID:1714907, http://www.chemspider.com/Chemical-Structure.1714907.html (accessed 20:08, Dec 8, 2023)
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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.17 (Adapted Stein & Brown method) Melting Pt (deg C): 229.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-011 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 0.1344 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.741E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -9.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7092 Biowin2 (Non-Linear Model) : 0.8340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1989 (months ) Biowin4 (Primary Survey Model) : 3.4139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1482 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1224 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): 4.67E-007 Pa (3.5E-009 mm Hg) Log Koa (Koawin est ): 13.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43 Octanol/air (Koa) model: 5.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6775 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.979E+006 Log Koc: 6.296 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 = 2.496 (BCF = 313.6) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.127E+007 hours (2.97E+006 days) Half-Life from Model Lake : 7.775E+008 hours (3.239E+007 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.000542 0.0195 1000 Water 13 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 5.62 1.3e+004 0 Persistence Time: 1.71e+003 hr
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