Try beta.chemspider
Thieno[2,3-b]pyridine-3-carbaldehyde
c1cc2c(csc2nc1)C=O
InChI=1S/C8H5NOS/c10-4-6-5-11-8-7(6)2-1-3-9-8/h1-5H
JMLRDMAEWVZONB-UHFFFAOYSA-N
CSID:255794, http://www.chemspider.com/Chemical-Structure.255794.html (accessed 17:35, May 16, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.32 (Adapted Stein & Brown method) Melting Pt (deg C): 91.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000336 (Modified Grain method) Subcooled liquid VP: 0.00147 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): 2432 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.967E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -7.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9545 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8609 (weeks ) Biowin4 (Primary Survey Model) : 3.8089 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6709 Biowin6 (MITI Non-Linear Model): 0.7386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5769 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): 0.196 Pa (0.00147 mm Hg) Log Koa (Koawin est ): 9.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-005 Octanol/air (Koa) model: 0.000308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000553 Mackay model : 0.00122 Octanol/air (Koa) model: 0.0241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0947 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 200.8 Log Koc: 2.303 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 = 0.594 (BCF = 3.923) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 9.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.025E+005 hours (3.344E+004 days) Half-Life from Model Lake : 8.755E+006 hours (3.648E+005 days) Removal In Wastewater Treatment: Total removal: 2.04 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 0.0185 8 1000 Water 26.9 360 1000 Soil 73 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 663 hr
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