- 1 of 1 defined stereocentres
(2S)-2-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one
CC(=CCc1c(cc(c2c1O[C@@H](CC2=O)c3ccc4c(c3)OCO4)OC)OC)C
InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1
QNKSZZRDFRCBNL-SFHVURJKSA-N
CSID:112782, http://www.chemspider.com/Chemical-Structure.112782.html (accessed 02:09, Nov 29, 2023)
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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.68 (Adapted Stein & Brown method) Melting Pt (deg C): 214.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-010 (Modified Grain method) Subcooled liquid VP: 2.21E-008 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): 0.4924 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.267E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -8.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3213 Biowin2 (Non-Linear Model) : 0.0685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0341 (months ) Biowin4 (Primary Survey Model) : 3.3969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2699 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5664 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): 2.95E-006 Pa (2.21E-008 mm Hg) Log Koa (Koawin est ): 13.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 3.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 610.5550 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.613 Min Ozone Reaction: OVERALL Ozone Rate Constant = 52.639999 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.350 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 622.3 Log Koc: 2.794 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 = 1.900 (BCF = 79.51) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.429E+007 hours (1.012E+006 days) Half-Life from Model Lake : 2.649E+008 hours (1.104E+007 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00408 0.233 1000 Water 10.6 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 9.72 1.3e+004 0 Persistence Time: 2.1e+003 hr
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