- 2 of 2 defined stereocentres
(2S,4S)-2-Fluoro-4-(2-methyl-2-propanyl)cyclohexanone
O=C1CC[C@H](C(C)(C)C)C[C@@H]1F
InChI=1S/C10H17FO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
FDEQGSUXDUOCAO-YUMQZZPRSA-N
CSID:8830136, http://www.chemspider.com/Chemical-Structure.8830136.html (accessed 11:48, Oct 2, 2023)
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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.17 (Adapted Stein & Brown method) Melting Pt (deg C): 5.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.367 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 257.1 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 621.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.235E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -1.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4884 Biowin2 (Non-Linear Model) : 0.1661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5839 (weeks-months) Biowin4 (Primary Survey Model) : 3.4236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4877 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4099 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): 45.2 Pa (0.339 mm Hg) Log Koa (Koawin est ): 4.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E-008 Octanol/air (Koa) model: 1.12E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.4E-006 Mackay model : 5.31E-006 Octanol/air (Koa) model: 8.96E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1835 E-12 cm3/molecule-sec Half-Life = 0.811 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.85E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.7 Log Koc: 2.252 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 = 1.435 (BCF = 27.24) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 0.000316 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.771 hours Half-Life from Model Lake : 151.2 hours (6.299 days) Removal In Wastewater Treatment: Total removal: 16.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.72 percent Total to Air: 12.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.05 19.5 1000 Water 17.4 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 644 hr
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