Try beta.chemspider
- 5 of 5 defined stereocentres
(6S)-2,6-Anhydro-1-O-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]-6-(hydroxymethyl)-D-altritol
O=C4c5ccc(OC[C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)CO)cc5O/C(=C4/c3ccc2OCCOc2c3)C
InChI=1S/C25H26O10/c1-12-21(13-2-5-16-18(8-13)32-7-6-31-16)22(27)15-4-3-14(9-17(15)34-12)33-11-20-24(29)25(30)23(28)19(10-26)35-20/h2-5,8-9,19-20,23-26,28-30H,6-7,10-11H2,1H3/t19-,20+,23+,24-,25+/m0/s1
APLRWPJJNHDILM-CSHMYSCJSA-N
CSID:5495247, http://www.chemspider.com/Chemical-Structure.5495247.html (accessed 17:29, Apr 23, 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) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.00 (Adapted Stein & Brown method) Melting Pt (deg C): 298.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-020 (Modified Grain method) Subcooled liquid VP: 1.22E-017 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): 1131 log Kow used: -0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.226E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -18.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5791 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6982 (weeks-months) Biowin4 (Primary Survey Model) : 3.5927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2726 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8225 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): 1.63E-015 Pa (1.22E-017 mm Hg) Log Koa (Koawin est ): 18.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+009 Octanol/air (Koa) model: 6.19E+005 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 = 534.9598 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.396 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.040001 E-17 cm3/molecule-sec Half-Life = 0.082 Days (at 7E11 mol/cm3) Half-Life = 1.959 Hrs 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 : 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: -0.13 (estimated) Volatilization from Water: Henry LC: 7.19E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+017 hours (7.484E+015 days) Half-Life from Model Lake : 1.959E+018 hours (8.164E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0106 0.385 1000 Water 48.4 900 1000 Soil 51.5 1.8e+003 1000 Sediment 0.0936 8.1e+003 0 Persistence Time: 802 hr
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