Try beta.chemspider
1-[6-Hydroxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-7-yl]ethanone
CC(=O)C1C(c2cc3c(cc2OC1(C)O)OCO3)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C22H24O8/c1-11(23)20-19(12-6-17(25-3)21(27-5)18(7-12)26-4)13-8-15-16(29-10-28-15)9-14(13)30-22(20,2)24/h6-9,19-20,24H,10H2,1-5H3
VHXQZFORACMZMV-UHFFFAOYSA-N
CSID:129362, http://www.chemspider.com/Chemical-Structure.129362.html (accessed 19:38, Jul 27, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.77 (Adapted Stein & Brown method) Melting Pt (deg C): 214.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 1271 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.488E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -17.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7386 Biowin2 (Non-Linear Model) : 0.9642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6680 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6906 Biowin6 (MITI Non-Linear Model): 0.3017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1987 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): 1.79E-008 Pa (1.34E-010 mm Hg) Log Koa (Koawin est ): 18.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 168 Octanol/air (Koa) model: 4.85E+005 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 = 219.2244 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 672.5 Log Koc: 2.828 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 = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 1.03E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+016 hours (4.839E+014 days) Half-Life from Model Lake : 1.267E+017 hours (5.279E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 7.93e-009 1.17 1000 Water 48.2 4.32e+003 1000 Soil 51.7 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.67e+003 hr
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