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4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl benzoate
CCCCc1cc(=O)oc2c1cc(c(c2)OC(=O)c3ccccc3)Cl
InChI=1S/C20H17ClO4/c1-2-3-7-14-10-19(22)24-17-12-18(16(21)11-15(14)17)25-20(23)13-8-5-4-6-9-13/h4-6,8-12H,2-3,7H2,1H3
UYGVRPCZEJHVDY-UHFFFAOYSA-N
CSID:1714367, http://www.chemspider.com/Chemical-Structure.1714367.html (accessed 19:59, May 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.17 (Adapted Stein & Brown method) Melting Pt (deg C): 192.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 0.05057 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.114E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -5.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9801 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8048 (weeks ) Biowin4 (Primary Survey Model) : 3.8995 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5567 Biowin6 (MITI Non-Linear Model): 0.2841 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0652 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.17E-006 Pa (6.88E-008 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.327 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.7662 E-12 cm3/molecule-sec Half-Life = 0.291 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.491 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.683E+004 Log Koc: 4.429 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 = 3.851 (BCF = 7088) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 4.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.458E+004 hours (1024 days) Half-Life from Model Lake : 2.683E+005 hours (1.118E+004 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.0741 1.56 1000 Water 8.17 360 1000 Soil 39.5 720 1000 Sediment 52.3 3.24e+003 0 Persistence Time: 929 hr
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