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[5-(2-Furoyl)-2-thienyl]acetonitrile
c1cc(oc1)C(=O)c2ccc(s2)CC#N
InChI=1S/C11H7NO2S/c12-6-5-8-3-4-10(15-8)11(13)9-2-1-7-14-9/h1-4,7H,5H2
SXTQQHWWAHIESA-UHFFFAOYSA-N
CSID:1227543, http://www.chemspider.com/Chemical-Structure.1227543.html (accessed 00:41, Jul 7, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.25 (Adapted Stein & Brown method) Melting Pt (deg C): 130.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-006 (Modified Grain method) Subcooled liquid VP: 7.53E-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): 741.3 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.576E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -7.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9580 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6142 (weeks-months) Biowin4 (Primary Survey Model) : 3.4469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2406 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0403 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): 0.01 Pa (7.53E-005 mm Hg) Log Koa (Koawin est ): 9.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000299 Octanol/air (Koa) model: 0.000569 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0107 Mackay model : 0.0233 Octanol/air (Koa) model: 0.0435 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5204 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 346.5 Log Koc: 2.540 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 = -0.263 (BCF = 0.5459) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 4.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.79E+006 hours (7.46E+004 days) Half-Life from Model Lake : 1.953E+007 hours (8.138E+005 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.00522 5.64 1000 Water 29.8 900 1000 Soil 70.1 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.24e+003 hr
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