Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-fluorophenyl)-1-propanone
Fc1ccc(cc1)C(=O)[C@@H](Sc3cc2OCCCOc2cc3)C
InChI=1S/C18H17FO3S/c1-12(18(20)13-3-5-14(19)6-4-13)23-15-7-8-16-17(11-15)22-10-2-9-21-16/h3-8,11-12H,2,9-10H2,1H3/t12-/m0/s1
TUMUXGHDEJXMBO-LBPRGKRZSA-N
CSID:6282366, http://www.chemspider.com/Chemical-Structure.6282366.html (accessed 17:47, Jul 3, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.05 (Adapted Stein & Brown method) Melting Pt (deg C): 160.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-007 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 19.45 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1072.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.631E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -7.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9086 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0179 (months ) Biowin4 (Primary Survey Model) : 3.3399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0783 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2781 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): 0.00038 Pa (2.85E-006 mm Hg) Log Koa (Koawin est ): 10.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00789 Octanol/air (Koa) model: 0.00377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.222 Mackay model : 0.387 Octanol/air (Koa) model: 0.232 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.3707 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.385 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 353.7 Log Koc: 2.549 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 = 0.812 (BCF = 6.492) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.833E+005 hours (2.43E+004 days) Half-Life from Model Lake : 6.363E+006 hours (2.651E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00802 0.73 1000 Water 12.4 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.358 1.3e+004 0 Persistence Time: 2.12e+003 hr
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