Try beta.chemspider
3-Ethylthiophene
CCc1ccsc1
InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
SLDBAXYJAIRQMX-UHFFFAOYSA-N
CSID:67111, http://www.chemspider.com/Chemical-Structure.67111.html (accessed 21:57, Jun 3, 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) = 2.85 Log Kow (Exper. database match) = 2.82 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.10 (Adapted Stein & Brown method) Melting Pt (deg C): -14.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63 (Mean VP of Antoine & Grain methods) MP (exp database): -89.1 deg C BP (exp database): 136 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 417.8 log Kow used: 2.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 415.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.696E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (exp database) Log Kaw used: -0.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7488 Biowin2 (Non-Linear Model) : 0.8800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8764 (weeks ) Biowin4 (Primary Survey Model) : 3.6173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3477 Biowin6 (MITI Non-Linear Model): 0.3875 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3484 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2171 BioHC Half-Life (days) : 16.4843 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 937 Pa (7.03 mm Hg) Log Koa (Koawin est ): 3.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-009 Octanol/air (Koa) model: 9.25E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-007 Mackay model : 2.56E-007 Octanol/air (Koa) model: 7.4E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7819 E-12 cm3/molecule-sec Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.86E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.7 Log Koc: 2.448 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 = 1.471 (BCF = 29.61) log Kow used: 2.82 (expkow database) Volatilization from Water: Henry LC: 0.00429 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225 hours Half-Life from Model Lake : 102.2 hours (4.258 days) Removal In Wastewater Treatment: Total removal: 63.83 percent Total biodegradation: 0.06 percent Total sludge adsorption: 2.72 percent Total to Air: 61.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.62 10.4 1000 Water 38 360 1000 Soil 55.9 720 1000 Sediment 0.457 3.24e+003 0 Persistence Time: 167 hr
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