- Double-bond stereo
(2E)-3-(4-Chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one
c1cc(ccc1/C=C/C(=O)c2ccc3c(c2)OCCO3)Cl
InChI=1S/C17H13ClO3/c18-14-5-1-12(2-6-14)3-7-15(19)13-4-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2/b7-3+
STAKSKOJGMAVRV-XVNBXDOJSA-N
CSID:4657286, http://www.chemspider.com/Chemical-Structure.4657286.html (accessed 12:33, Apr 19, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.06 (Adapted Stein & Brown method) Melting Pt (deg C): 153.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-007 (Modified Grain method) Subcooled liquid VP: 6.26E-006 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): 78.67 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.94 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 : 1.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.544E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -7.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2659 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2881 (weeks-months) Biowin4 (Primary Survey Model) : 3.2068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0475 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4619 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): 0.000835 Pa (6.26E-006 mm Hg) Log Koa (Koawin est ): 9.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00359 Octanol/air (Koa) model: 0.00157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.223 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.4042 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 220.0642 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.235000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.285000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.411 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.775 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116 Log Koc: 2.064 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 = 1.274 (BCF = 18.78) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 1.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.305E+005 hours (3.044E+004 days) Half-Life from Model Lake : 7.969E+006 hours (3.32E+005 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0102 0.931 1000 Water 17 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 1.43e+003 hr
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