Try beta.chemspider
- 6 of 6 defined stereocentres
2-[(1R)-4-Methyl-3-cyclohexen-1-yl]-2-propanyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
CC1=CC[C@@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
InChI=1S/C23H32O10/c1-11-4-6-13(7-5-11)23(2,3)33-22-20(29)19(28)18(27)16(32-22)10-31-21(30)12-8-14(24)17(26)15(25)9-12/h4,8-9,13,16,18-20,22,24-29H,5-7,10H2,1-3H3/t13-,16+,18+,19-,20+,22-/m0/s1
SGZVUALRBMIRIV-AZAWAHRISA-N
CSID:8870938, http://www.chemspider.com/Chemical-Structure.8870938.html (accessed 00:10, May 15, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.15 (Adapted Stein & Brown method) Melting Pt (deg C): 280.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-019 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 3.389 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-027 atm-m3/mole Group Method: 1.81E-035 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.203E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -25.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6437 Biowin2 (Non-Linear Model) : 0.1123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7236 (weeks-months) Biowin4 (Primary Survey Model) : 3.7353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6158 Biowin6 (MITI Non-Linear Model): 0.0391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1992 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): 3.07E-014 Pa (2.3E-016 mm Hg) Log Koa (Koawin est ): 28.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+007 Octanol/air (Koa) model: 1.97E+016 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 = 250.7342 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 86.4 Log Koc: 1.937 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.604E-002 L/mol-sec Kb Half-Life at pH 8: 174.254 days Kb Half-Life at pH 7: 4.771 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.100 (BCF = 126) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.33E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.528E+023 hours (3.97E+022 days) Half-Life from Model Lake : 1.039E+025 hours (4.331E+023 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 7.62e-011 0.394 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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