3-Thiophenecarbaldehyde
c1cscc1C=O
InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
RBIGKSZIQCTIJF-UHFFFAOYSA-N
CSID:61443, http://www.chemspider.com/Chemical-Structure.61443.html (accessed 16:54, Apr 20, 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) = 1.53 Log Kow (Exper. database match) = 1.01 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 191.33 (Adapted Stein & Brown method) Melting Pt (deg C): 9.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.555 (Mean VP of Antoine & Grain methods) BP (exp database): 86.7 @ 20 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.468e+004 log Kow used: 1.01 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.30E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.579E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (exp database) Log Kaw used: -3.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9788 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9737 (weeks ) Biowin4 (Primary Survey Model) : 3.8826 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8146 Biowin6 (MITI Non-Linear Model): 0.9162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6724 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): 67.3 Pa (0.505 mm Hg) Log Koa (Koawin est ): 4.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E-008 Octanol/air (Koa) model: 8.41E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.61E-006 Mackay model : 3.56E-006 Octanol/air (Koa) model: 6.73E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7118 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.59E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.71 Log Koc: 1.248 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 = 0.078 (BCF = 1.196) log Kow used: 1.01 (expkow database) Volatilization from Water: Henry LC: 7.3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 86.02 hours (3.584 days) Half-Life from Model Lake : 1027 hours (42.8 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.59 11.8 1000 Water 43.8 360 1000 Soil 54.5 720 1000 Sediment 0.088 3.24e+003 0 Persistence Time: 345 hr
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