Methyl 7-(2-buten-1-ylidene)-1-oxo-1,7-dihydrocyclopenta[c]pyran-4-carboxylate
CC=CC=C1C=Cc2c1c(=O)occ2C(=O)OC
InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3
RFUJEBHESHKXKW-UHFFFAOYSA-N
CSID:65257, http://www.chemspider.com/Chemical-Structure.65257.html (accessed 10:03, Mar 29, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.45 (Adapted Stein & Brown method) Melting Pt (deg C): 126.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-006 (Modified Grain method) Subcooled liquid VP: 2.47E-005 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): 335.8 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 316.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.278E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -4.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0881 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2382 (weeks ) Biowin4 (Primary Survey Model) : 4.2223 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7109 Biowin6 (MITI Non-Linear Model): 0.6403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2618 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00329 Pa (2.47E-005 mm Hg) Log Koa (Koawin est ): 6.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000911 Octanol/air (Koa) model: 1.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0319 Mackay model : 0.0679 Octanol/air (Koa) model: 0.000104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.1550 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 165.6150 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.728750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.297500 E-17 cm3/molecule-sec [Trans-] Half-Life = 15.910 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.971 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 420.4 Log Koc: 2.624 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 = 0.995 (BCF = 9.879) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 7.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1258 hours (52.44 days) Half-Life from Model Lake : 1.386E+004 hours (577.5 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.164 1.46 1000 Water 29.8 360 1000 Soil 69.9 720 1000 Sediment 0.134 3.24e+003 0 Persistence Time: 428 hr
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