Try beta.chemspider
- 2 of 3 defined stereocentres
(2R,3S)-2-(2,4-Dihydroxyphenyl)-3,7-dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methylhexyl)-5-methoxy-2,3-dihydro-4H-chromen-4-one
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O
InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14?,23-,25-/m1/s1
YWHHRFNOJTVNBI-LQTRJFJJSA-N
CSID:8203351, http://www.chemspider.com/Chemical-Structure.8203351.html (accessed 04:55, Apr 26, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.16 (Adapted Stein & Brown method) Melting Pt (deg C): 281.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-018 (Modified Grain method) Subcooled liquid VP: 9.24E-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): 1.497 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.524E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -20.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1701 Biowin2 (Non-Linear Model) : 0.9543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0583 (months ) Biowin4 (Primary Survey Model) : 3.3245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2780 Biowin6 (MITI Non-Linear Model): 0.0327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1693 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): 1.23E-013 Pa (9.24E-016 mm Hg) Log Koa (Koawin est ): 24.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+007 Octanol/air (Koa) model: 6.44E+011 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 = 316.3780 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.341 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 2953 Log Koc: 3.470 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 = 1.557 (BCF = 36.08) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 9.76E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+019 hours (5.433E+017 days) Half-Life from Model Lake : 1.423E+020 hours (5.927E+018 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 8.87e-007 0.784 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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