Try beta.chemspider
- 7 of 7 defined stereocentres
(1S)-1,5-Anhydro-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-D-galactitol
c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O
InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16+,17+,18-,19-,21+/m1/s1
XWDHVYPMZCGHNM-FNJMPTQDSA-N
CSID:4475982, http://www.chemspider.com/Chemical-Structure.4475982.html (accessed 16:58, 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) = -2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.44 (Adapted Stein & Brown method) Melting Pt (deg C): 336.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-024 (Modified Grain method) Subcooled liquid VP: 1.57E-020 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): 1e+006 log Kow used: -2.76 (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: Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.715E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.76 (KowWin est) Log Kaw used: -23.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1802 Biowin2 (Non-Linear Model) : 0.3469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4146 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1611 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7905 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2283 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): 2.09E-018 Pa (1.57E-020 mm Hg) Log Koa (Koawin est ): 20.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+012 Octanol/air (Koa) model: 1.64E+008 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 = 540.4908 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.248 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2053.524902 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.804 Min Reaction With Nitrate Radicals May Be Important! 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 : 415.4 Log Koc: 2.618 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: -2.76 (estimated) Volatilization from Water: Henry LC: 6.38E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.952E+022 hours (8.133E+020 days) Half-Life from Model Lake : 2.129E+023 hours (8.872E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000323 0.013 1000 Water 35.6 208 1000 Soil 64.4 416 1000 Sediment 0.0615 1.87e+003 0 Persistence Time: 359 hr
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