Try beta.chemspider
2-(4-Butoxyphenyl)-6-chloro-3-hydroxy-4H-chromen-4-one
CCCCOc1ccc(cc1)c2c(c(=O)c3cc(ccc3o2)Cl)O
InChI=1S/C19H17ClO4/c1-2-3-10-23-14-7-4-12(5-8-14)19-18(22)17(21)15-11-13(20)6-9-16(15)24-19/h4-9,11,22H,2-3,10H2,1H3
KKEXUJHSIFQRLW-UHFFFAOYSA-N
CSID:1667269, http://www.chemspider.com/Chemical-Structure.1667269.html (accessed 07:15, Jul 9, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.00 (Adapted Stein & Brown method) Melting Pt (deg C): 206.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-012 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 0.5082 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.562E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -6.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9388 Biowin2 (Non-Linear Model) : 0.9570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5502 (weeks-months) Biowin4 (Primary Survey Model) : 3.7155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5681 Biowin6 (MITI Non-Linear Model): 0.2659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4566 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): 5.77E-008 Pa (4.33E-010 mm Hg) Log Koa (Koawin est ): 11.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52 Octanol/air (Koa) model: 0.0867 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9254 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 544.9 Log Koc: 2.736 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 = 2.172 (BCF = 148.7) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 4.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.374E+005 hours (9891 days) Half-Life from Model Lake : 2.59E+006 hours (1.079E+005 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0481 1.47 1000 Water 12.8 900 1000 Soil 67.3 1.8e+003 1000 Sediment 19.8 8.1e+003 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight