Try beta.chemspider
- 4 of 5 defined stereocentres
(3'R,4'S,5'S,6'R)-6-(4-Ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-3',4',5'-triol
O3Cc1c(cc(cc1)Cc2ccc(cc2)CC)C34O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22?/m1/s1
VWVKUNOPTJGDOB-VEIQOZLZSA-N
CSID:9741984, http://www.chemspider.com/Chemical-Structure.9741984.html (accessed 20:24, May 21, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.57 (Adapted Stein & Brown method) Melting Pt (deg C): 244.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-016 (Modified Grain method) Subcooled liquid VP: 1.01E-013 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): 13 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3674.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.635E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -14.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4292 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6059 (weeks-months) Biowin4 (Primary Survey Model) : 3.4980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2676 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2963 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): 1.35E-011 Pa (1.01E-013 mm Hg) Log Koa (Koawin est ): 17.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+005 Octanol/air (Koa) model: 7.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.8498 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.3 Log Koc: 2.223 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 = 0.864 (BCF = 7.316) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 6.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.912E+013 hours (7.966E+011 days) Half-Life from Model Lake : 2.086E+014 hours (8.69E+012 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.00635 2.65 1000 Water 13.7 900 1000 Soil 86 1.8e+003 1000 Sediment 0.24 8.1e+003 0 Persistence Time: 1.69e+003 hr
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