Try beta.chemspider
- 2 of 2 defined stereocentres
(5R)-4-Bromo-5-[(1S)-2-oxocyclohexyl]-3-phenoxy-2(5H)-furanone
c1ccc(cc1)OC2=C([C@H](OC2=O)[C@@H]3CCCCC3=O)Br
InChI=1S/C16H15BrO4/c17-13-14(11-8-4-5-9-12(11)18)21-16(19)15(13)20-10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9H2/t11-,14-/m1/s1
RGLDVKFPMYBAIA-BXUZGUMPSA-N
CSID:5026704, http://www.chemspider.com/Chemical-Structure.5026704.html (accessed 08:17, Aug 1, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.64 (Adapted Stein & Brown method) Melting Pt (deg C): 178.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-009 (Modified Grain method) Subcooled liquid VP: 2.38E-007 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): 174.3 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.599E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -7.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9752 Biowin2 (Non-Linear Model) : 0.7777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5336 (weeks-months) Biowin4 (Primary Survey Model) : 3.6652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5657 Biowin6 (MITI Non-Linear Model): 0.0929 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4930 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): 3.17E-005 Pa (2.38E-007 mm Hg) Log Koa (Koawin est ): 9.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0945 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 0.0928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6983 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.436 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.911000 E-17 cm3/molecule-sec Half-Life = 0.600 Days (at 7E11 mol/cm3) Half-Life = 14.392 Hrs Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 408.7 Log Koc: 2.611 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 = 0.692 (BCF = 4.918) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 3.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.621E+006 hours (1.509E+005 days) Half-Life from Model Lake : 3.95E+007 hours (1.646E+006 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0157 3.64 1000 Water 27.2 900 1000 Soil 72.7 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.26e+003 hr
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