Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one
CC(=CCc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)O)C
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
LPEPZZAVFJPLNZ-SFHVURJKSA-N
CSID:421848, http://www.chemspider.com/Chemical-Structure.421848.html (accessed 18:25, Apr 25, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.89 (Adapted Stein & Brown method) Melting Pt (deg C): 221.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method) Subcooled liquid VP: 1.61E-010 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): 1.546 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.708E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -14.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1263 Biowin2 (Non-Linear Model) : 0.9635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4607 (weeks-months) Biowin4 (Primary Survey Model) : 3.4621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2075 Biowin6 (MITI Non-Linear Model): 0.0668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0542 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): 2.15E-008 Pa (1.61E-010 mm Hg) Log Koa (Koawin est ): 19.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 140 Octanol/air (Koa) model: 5.38E+006 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 = 335.5402 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.951 Min 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 : 1.097E+005 Log Koc: 5.040 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 = 2.284 (BCF = 192.1) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+013 hours (4.328E+011 days) Half-Life from Model Lake : 1.133E+014 hours (4.721E+012 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 5.12e-006 0.348 1000 Water 8.28 900 1000 Soil 74 1.8e+003 1000 Sediment 17.8 8.1e+003 0 Persistence Time: 2.22e+003 hr
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