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3-Acetyl-2-[2-(2-hydroxy-3-methoxyphenyl)vinyl]-8-methoxychromenium
CC(=O)c1cc2cccc(c2[o+]c1C=Cc3cccc(c3O)OC)OC
InChI=1S/C21H18O5/c1-13(22)16-12-15-7-5-9-19(25-3)21(15)26-17(16)11-10-14-6-4-8-18(24-2)20(14)23/h4-12H,1-3H3/p+1
PRBANZHYULZLLJ-UHFFFAOYSA-O
CSID:2619010, http://www.chemspider.com/Chemical-Structure.2619010.html (accessed 01:39, Jul 8, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.47 (Adapted Stein & Brown method) Melting Pt (deg C): 194.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-010 (Modified Grain method) Subcooled liquid VP: 4E-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): 5.411 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.631E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4875 Biowin2 (Non-Linear Model) : 0.0626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3898 (weeks-months) Biowin4 (Primary Survey Model) : 3.4256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1085 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5205 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): 5.33E-006 Pa (4E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.563 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 461.2039 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.698 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.612976 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.212 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.377E+004 Log Koc: 4.139 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 = 2.050 (BCF = 112.3) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 5.63E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.949E+007 hours (8.121E+005 days) Half-Life from Model Lake : 2.126E+008 hours (8.859E+006 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00266 0.0751 1000 Water 16.6 900 1000 Soil 82 1.8e+003 1000 Sediment 1.42 8.1e+003 0 Persistence Time: 1.17e+003 hr
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