2-[Bis(methylsulfanyl)methylene]cyclopentanone
O=C1/C(=C(/SC)SC)CCC1
InChI=1S/C8H12OS2/c1-10-8(11-2)6-4-3-5-7(6)9/h3-5H2,1-2H3
DXSAIEPLUJQFEQ-UHFFFAOYSA-N
CSID:9632996, http://www.chemspider.com/Chemical-Structure.9632996.html (accessed 20:07, Apr 19, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.53 (Adapted Stein & Brown method) Melting Pt (deg C): 56.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0014 (Modified Grain method) Subcooled liquid VP: 0.00275 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): 815.9 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2047.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.251E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -5.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6647 Biowin2 (Non-Linear Model) : 0.4705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7606 (weeks ) Biowin4 (Primary Survey Model) : 3.5538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3297 Biowin6 (MITI Non-Linear Model): 0.2094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0750 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): 0.367 Pa (0.00275 mm Hg) Log Koa (Koawin est ): 7.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-006 Octanol/air (Koa) model: 2.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000295 Mackay model : 0.000654 Octanol/air (Koa) model: 0.00193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.6757 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.181 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.6 Log Koc: 2.189 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 = 0.912 (BCF = 8.174) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 3.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.626E+004 hours (1094 days) Half-Life from Model Lake : 2.866E+005 hours (1.194E+004 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.169 2.15 1000 Water 28.1 360 1000 Soil 71.6 720 1000 Sediment 0.11 3.24e+003 0 Persistence Time: 483 hr
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