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1,1,1-Trifluoro-3-[(9-sulfanylnonyl)sulfanyl]acetone
C(CCCCS)CCCCSCC(=O)C(F)(F)F
InChI=1S/C12H21F3OS2/c13-12(14,15)11(16)10-18-9-7-5-3-1-2-4-6-8-17/h17H,1-10H2
VGYNCMOKRPXEGF-UHFFFAOYSA-N
CSID:171088, http://www.chemspider.com/Chemical-Structure.171088.html (accessed 08:17, Apr 24, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.69 (Adapted Stein & Brown method) Melting Pt (deg C): 77.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000133 (Modified Grain method) Subcooled liquid VP: 0.00042 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): 3.464 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.528E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -4.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0900 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9954 (months ) Biowin4 (Primary Survey Model) : 3.1148 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4765 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7041 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): 0.056 Pa (0.00042 mm Hg) Log Koa (Koawin est ): 8.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E-005 Octanol/air (Koa) model: 5.79E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00193 Mackay model : 0.00427 Octanol/air (Koa) model: 0.00461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.8143 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.043 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7682 Log Koc: 3.885 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 = 1.488 (BCF = 30.74) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 713.8 hours (29.74 days) Half-Life from Model Lake : 7933 hours (330.5 days) Removal In Wastewater Treatment: Total removal: 36.88 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.45 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.109 4.09 1000 Water 13 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 5.47 1.3e+004 0 Persistence Time: 1.7e+003 hr
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