Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,5R,7S,8S)-8-Hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
c1ccc(cc1)[C@H]2[C@H]([C@H]3C[C@@H](O2)CC(=O)O3)O
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1
ZPVLUTBGTWEMGV-AAXDQBDMSA-N
CSID:112204, http://www.chemspider.com/Chemical-Structure.112204.html (accessed 05:57, Apr 26, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.48 (Adapted Stein & Brown method) Melting Pt (deg C): 129.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-008 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 2.333e+004 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.963E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -10.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7497 Biowin2 (Non-Linear Model) : 0.9626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9950 (weeks ) Biowin4 (Primary Survey Model) : 3.8633 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6297 Biowin6 (MITI Non-Linear Model): 0.5135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5359 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.39E-005 Pa (3.29E-007 mm Hg) Log Koa (Koawin est ): 11.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0684 Octanol/air (Koa) model: 0.0887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.712 Mackay model : 0.845 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.9632 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.379 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 3.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.582E+009 hours (1.076E+008 days) Half-Life from Model Lake : 2.817E+010 hours (1.174E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.02e-005 4.76 1000 Water 36.5 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 596 hr
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