Try beta.chemspider
1-(2-Thienyl)-1-hexanone
CCCCCC(=O)c1cccs1
InChI=1S/C10H14OS/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
CVDZQNUYYOLFOO-UHFFFAOYSA-N
CSID:453814, http://www.chemspider.com/Chemical-Structure.453814.html (accessed 00:55, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.20 (Adapted Stein & Brown method) Melting Pt (deg C): 58.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00409 (Modified Grain method) Subcooled liquid VP: 0.00843 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): 59.76 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.641E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -3.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.8595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0722 (weeks ) Biowin4 (Primary Survey Model) : 3.8316 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5103 Biowin6 (MITI Non-Linear Model): 0.5485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1354 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): 1.12 Pa (0.00843 mm Hg) Log Koa (Koawin est ): 6.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E-006 Octanol/air (Koa) model: 1.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.64E-005 Mackay model : 0.000213 Octanol/air (Koa) model: 8.34E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7586 E-12 cm3/molecule-sec Half-Life = 0.638 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.659 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 303.7 Log Koc: 2.482 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 = 1.123 (BCF = 13.27) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.66E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 49 hours (2.042 days) Half-Life from Model Lake : 647.7 hours (26.99 days) Removal In Wastewater Treatment: Total removal: 12.91 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.92 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.36 15.3 1000 Water 23.7 360 1000 Soil 74 720 1000 Sediment 0.969 3.24e+003 0 Persistence Time: 463 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight