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8-Hydroxy-1,3-dimethyl-6-(2-thienyl)-4H-cyclohepta[c]furan-4-one
Cc1c2c(cc(cc(=O)c2c(o1)C)c3cccs3)O
InChI=1S/C15H12O3S/c1-8-14-11(16)6-10(13-4-3-5-19-13)7-12(17)15(14)9(2)18-8/h3-7,16H,1-2H3
ZHNWPBYBVNZJTJ-UHFFFAOYSA-N
CSID:812990, http://www.chemspider.com/Chemical-Structure.812990.html (accessed 21:01, Jun 2, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.67 (Adapted Stein & Brown method) Melting Pt (deg C): 180.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-010 (Modified Grain method) Subcooled liquid VP: 2.3E-008 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): 5.157 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.870E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -9.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8928 Biowin2 (Non-Linear Model) : 0.7233 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5852 (weeks-months) Biowin4 (Primary Survey Model) : 3.4250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3008 Biowin6 (MITI Non-Linear Model): 0.0782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5999 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): 3.07E-006 Pa (2.3E-008 mm Hg) Log Koa (Koawin est ): 13.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.978 Octanol/air (Koa) model: 7.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.4120 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.427 Min Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 480.8 Log Koc: 2.682 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 = 1.648 (BCF = 44.5) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.475E+007 hours (3.531E+006 days) Half-Life from Model Lake : 9.246E+008 hours (3.852E+007 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00263 0.186 1000 Water 12.7 900 1000 Soil 83.1 1.8e+003 1000 Sediment 4.16 8.1e+003 0 Persistence Time: 1.54e+003 hr
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