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- Double-bond stereo
(2E)-1,2-Diphenyl-4-(2-thienyl)-2-butene-1,4-dione
c1ccc(cc1)/C(=C\C(=O)c2cccs2)/C(=O)c3ccccc3
InChI=1S/C20H14O2S/c21-18(19-12-7-13-23-19)14-17(15-8-3-1-4-9-15)20(22)16-10-5-2-6-11-16/h1-14H/b17-14+
OSTYAUUBICSBDS-SAPNQHFASA-N
CSID:4642852, http://www.chemspider.com/Chemical-Structure.4642852.html (accessed 01:06, Jul 6, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.68 (Adapted Stein & Brown method) Melting Pt (deg C): 176.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-008 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 1.757 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.647E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -9.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8658 Biowin2 (Non-Linear Model) : 0.7649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4946 (weeks-months) Biowin4 (Primary Survey Model) : 3.3537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1134 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8254 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): 5.63E-005 Pa (4.22E-007 mm Hg) Log Koa (Koawin est ): 13.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0533 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.658 Mackay model : 0.81 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.9433 E-12 cm3/molecule-sec Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.594 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): 0.734 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.294E+004 Log Koc: 4.112 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 = 1.829 (BCF = 67.41) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 1.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.856E+007 hours (4.107E+006 days) Half-Life from Model Lake : 1.075E+009 hours (4.48E+007 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 0.000262 6.03 1000 Water 10.3 900 1000 Soil 83.8 1.8e+003 1000 Sediment 5.87 8.1e+003 0 Persistence Time: 1.95e+003 hr
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