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4-[(2-Furylmethyl)sulfanyl]-4-methyl-2-pentanone
CC(=O)CC(C)(C)SCc1ccco1
InChI=1S/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3
NTTNPAOBBWQSPN-UHFFFAOYSA-N
CSID:2285258, http://www.chemspider.com/Chemical-Structure.2285258.html (accessed 13:32, Apr 26, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.42 (Adapted Stein & Brown method) Melting Pt (deg C): 67.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00199 (Modified Grain method) Subcooled liquid VP: 0.00494 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): 417.4 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 546.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.332E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -5.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4694 Biowin2 (Non-Linear Model) : 0.1014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4954 (weeks-months) Biowin4 (Primary Survey Model) : 3.3658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2855 Biowin6 (MITI Non-Linear Model): 0.1615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3964 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): 0.659 Pa (0.00494 mm Hg) Log Koa (Koawin est ): 7.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E-006 Octanol/air (Koa) model: 1.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000164 Mackay model : 0.000364 Octanol/air (Koa) model: 0.000939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.9198 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000264 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 674.8 Log Koc: 2.829 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 = 1.064 (BCF = 11.6) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 9.96E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8567 hours (356.9 days) Half-Life from Model Lake : 9.358E+004 hours (3899 days) Removal In Wastewater Treatment: Total removal: 2.63 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.11 2.31 1000 Water 25.1 900 1000 Soil 74.7 1.8e+003 1000 Sediment 0.144 8.1e+003 0 Persistence Time: 933 hr
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