Try beta.chemspider
2-(4-Isopropoxybenzylidene)-1-benzothiophen-3(2H)-one
CC(C)Oc1ccc(cc1)C=C2C(=O)c3ccccc3S2
InChI=1S/C18H16O2S/c1-12(2)20-14-9-7-13(8-10-14)11-17-18(19)15-5-3-4-6-16(15)21-17/h3-12H,1-2H3
GDUYXCSYMNYEHP-UHFFFAOYSA-N
CSID:2363760, http://www.chemspider.com/Chemical-Structure.2363760.html (accessed 16:07, May 21, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.94 (Adapted Stein & Brown method) Melting Pt (deg C): 160.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 0.6685 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.642E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -7.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7452 Biowin2 (Non-Linear Model) : 0.6446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4636 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1654 Biowin6 (MITI Non-Linear Model): 0.0499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5398 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): 0.000428 Pa (3.21E-006 mm Hg) Log Koa (Koawin est ): 12.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00701 Octanol/air (Koa) model: 0.804 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.202 Mackay model : 0.359 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2601 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.728 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.317E+004 Log Koc: 4.119 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 = 2.324 (BCF = 210.6) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 7.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+006 hours (5.364E+004 days) Half-Life from Model Lake : 1.404E+007 hours (5.851E+005 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.00579 2.73 1000 Water 8.27 900 1000 Soil 72 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 2.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight