- Double-bond stereo
8-Hydroxy-3-[(E)-2-phenylvinyl]-3,4-dihydro-1H-isochromen-1-one
c1ccc(cc1)/C=C/C2Cc3cccc(c3C(=O)O2)O
InChI=1S/C17H14O3/c18-15-8-4-7-13-11-14(20-17(19)16(13)15)10-9-12-5-2-1-3-6-12/h1-10,14,18H,11H2/b10-9+
CIRUTPJYXFRYFS-MDZDMXLPSA-N
CSID:4479746, http://www.chemspider.com/Chemical-Structure.4479746.html (accessed 13:53, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.02 (Adapted Stein & Brown method) Melting Pt (deg C): 168.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-009 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 13.19 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.429E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -5.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0935 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7544 (weeks ) Biowin4 (Primary Survey Model) : 3.6685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3627 Biowin6 (MITI Non-Linear Model): 0.1880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3140 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): 2.15E-005 Pa (1.61E-007 mm Hg) Log Koa (Koawin est ): 9.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.14 Octanol/air (Koa) model: 0.00111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.835 Mackay model : 0.918 Octanol/air (Koa) model: 0.0815 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.8317 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 146.4317 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.877 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.104E+004 Log Koc: 4.492 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 = 2.674 (BCF = 472.5) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 1.3E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7351 hours (306.3 days) Half-Life from Model Lake : 8.033E+004 hours (3347 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.112 1.27 1000 Water 22.1 360 1000 Soil 71.3 720 1000 Sediment 6.48 3.24e+003 0 Persistence Time: 507 hr
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