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1-(5-Methyl-2-thienyl)-1-butanone
CCCC(=O)c1ccc(s1)C
InChI=1S/C9H12OS/c1-3-4-8(10)9-6-5-7(2)11-9/h5-6H,3-4H2,1-2H3
GDOVKRSCOWPYAI-UHFFFAOYSA-N
CSID:223665, http://www.chemspider.com/Chemical-Structure.223665.html (accessed 06:19, Jun 18, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.44 (Adapted Stein & Brown method) Melting Pt (deg C): 52.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0112 (Modified Grain method) Subcooled liquid VP: 0.0201 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): 164.1 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 540.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.511E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -3.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7289 Biowin2 (Non-Linear Model) : 0.6778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months) Biowin4 (Primary Survey Model) : 3.5142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4865 Biowin6 (MITI Non-Linear Model): 0.4819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1460 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): 2.68 Pa (0.0201 mm Hg) Log Koa (Koawin est ): 6.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-006 Octanol/air (Koa) model: 6.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-005 Mackay model : 8.95E-005 Octanol/air (Koa) model: 4.83E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4870 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.6 Log Koc: 2.160 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 = 0.788 (BCF = 6.137) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.04E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 74.35 hours (3.098 days) Half-Life from Model Lake : 919.8 hours (38.33 days) Removal In Wastewater Treatment: Total removal: 6.40 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.72 percent Total to Air: 0.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.424 9.34 1000 Water 18.9 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.451 8.1e+003 0 Persistence Time: 999 hr
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