Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-3,5,7-Trihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one
CC(=CCc1c(cc(c2c1O[C@@H]([C@H](C2=O)O)c3ccccc3)O)O)C
InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1
ATJOIGKHVRPLSM-RBUKOAKNSA-N
CSID:390852, http://www.chemspider.com/Chemical-Structure.390852.html (accessed 08:06, May 4, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.39 (Adapted Stein & Brown method) Melting Pt (deg C): 222.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-013 (Modified Grain method) Subcooled liquid VP: 4.43E-011 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): 40.08 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.855E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -11.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2974 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months) Biowin4 (Primary Survey Model) : 3.5567 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3054 Biowin6 (MITI Non-Linear Model): 0.0857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2801 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): 5.91E-009 Pa (4.43E-011 mm Hg) Log Koa (Koawin est ): 15.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 508 Octanol/air (Koa) model: 313 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 = 340.9424 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.588 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 : 3459 Log Koc: 3.539 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 = 1.469 (BCF = 29.43) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 1.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.924E+009 hours (2.885E+008 days) Half-Life from Model Lake : 7.554E+010 hours (3.147E+009 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.0103 0.346 1000 Water 15.3 900 1000 Soil 81.8 1.8e+003 1000 Sediment 2.92 8.1e+003 0 Persistence Time: 1.26e+003 hr
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