Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3S)-7,10-Dihydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-9-yl beta-D-glucopyranoside
O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@H]4Oc1c2c(cc(O)c1)cc3c(c2O)[C@@H](O[C@H](C3)C)C)CO
InChI=1S/C21H26O9/c1-8-3-10-4-11-5-12(23)6-13(16(11)18(25)15(10)9(2)28-8)29-21-20(27)19(26)17(24)14(7-22)30-21/h4-6,8-9,14,17,19-27H,3,7H2,1-2H3/t8-,9-,14+,17+,19-,20+,21+/m0/s1
BTZFJODNAOIPQD-AHJKPRKYSA-N
CSID:8677732, http://www.chemspider.com/Chemical-Structure.8677732.html (accessed 17:35, May 16, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.17 (Adapted Stein & Brown method) Melting Pt (deg C): 282.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-019 (Modified Grain method) Subcooled liquid VP: 1.67E-016 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): 1855 log Kow used: 0.77 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.042E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -24.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9048 Biowin2 (Non-Linear Model) : 0.3241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8680 (weeks ) Biowin4 (Primary Survey Model) : 3.8246 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5107 Biowin6 (MITI Non-Linear Model): 0.0330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9207 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): 2.23E-014 Pa (1.67E-016 mm Hg) Log Koa (Koawin est ): 25.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+008 Octanol/air (Koa) model: 2.62E+012 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 = 290.1890 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.538 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 92.56 Log Koc: 1.966 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: 0.77 (estimated) Volatilization from Water: Henry LC: 1.35E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.914E+022 hours (3.714E+021 days) Half-Life from Model Lake : 9.724E+023 hours (4.052E+022 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.33e-009 0.885 1000 Water 36.2 360 1000 Soil 63.8 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 598 hr
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