Try beta.chemspider
- 2 of 2 defined stereocentres
(2S,6S)-4-[3-(Benzyloxy)-5-fluorophenyl]-4-methoxy-2,6-dimethyltetrahydro-2H-pyran
Fc2cc(cc(OCc1ccccc1)c2)C3(OC)C[C@@H](O[C@@H](C)C3)C
InChI=1S/C21H25FO3/c1-15-12-21(23-3,13-16(2)25-15)18-9-19(22)11-20(10-18)24-14-17-7-5-4-6-8-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m0/s1
LSBSONYVPXUNBY-HOTGVXAUSA-N
CSID:8218691, http://www.chemspider.com/Chemical-Structure.8218691.html (accessed 06:01, Jun 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.57 (Adapted Stein & Brown method) Melting Pt (deg C): 147.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-007 (Modified Grain method) Subcooled liquid VP: 6.81E-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): 0.3051 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.704E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -7.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8451 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7655 (months ) Biowin4 (Primary Survey Model) : 3.2734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0463 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7871 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): 0.000908 Pa (6.81E-006 mm Hg) Log Koa (Koawin est ): 12.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 0.693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.209 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.2044 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.186 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6830 Log Koc: 3.834 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 = 3.214 (BCF = 1638) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.045E+006 hours (4.353E+004 days) Half-Life from Model Lake : 1.14E+007 hours (4.749E+005 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00411 2.37 1000 Water 6.05 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 22 1.3e+004 0 Persistence Time: 3.43e+003 hr
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