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- 3 of 3 defined stereocentres
(2S,3S)-2-[(R)-Mesitylsulfinyl]-3-(2-methyl-2-propanyl)cyclopentanone
O=S(c1c(cc(cc1C)C)C)[C@@H]2C(=O)CC[C@H]2C(C)(C)C
InChI=1S/C18H26O2S/c1-11-9-12(2)16(13(3)10-11)21(20)17-14(18(4,5)6)7-8-15(17)19/h9-10,14,17H,7-8H2,1-6H3/t14-,17+,21+/m1/s1
OCSZDVYLOPASTM-FNXXIHLHSA-N
CSID:8670295, http://www.chemspider.com/Chemical-Structure.8670295.html (accessed 08:02, May 11, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.62 (Adapted Stein & Brown method) Melting Pt (deg C): 158.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 2.46E-006 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): 9.853 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.379E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -9.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5886 Biowin2 (Non-Linear Model) : 0.1433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0628 (months ) Biowin4 (Primary Survey Model) : 3.0243 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1922 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5961 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): 0.000328 Pa (2.46E-006 mm Hg) Log Koa (Koawin est ): 12.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00915 Octanol/air (Koa) model: 1.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.423 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.0053 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3922 Log Koc: 3.593 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 = 2.057 (BCF = 114) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 2.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.745E+007 hours (1.977E+006 days) Half-Life from Model Lake : 5.177E+008 hours (2.157E+007 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.000145 2.92 1000 Water 9.07 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.956 1.3e+004 0 Persistence Time: 2.84e+003 hr
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