Try beta.chemspider
3-(2-Methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-chlorobenzoate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OC(=O)c3ccc(cc3)Cl
InChI=1S/C21H17ClO6/c1-11-15-8-9-17(27-20(24)13-4-6-14(22)7-5-13)12(2)19(15)28-21(25)16(11)10-18(23)26-3/h4-9H,10H2,1-3H3
NLVRZERLHFDKEJ-UHFFFAOYSA-N
CSID:2255390, http://www.chemspider.com/Chemical-Structure.2255390.html (accessed 15:05, May 2, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.78 (Adapted Stein & Brown method) Melting Pt (deg C): 196.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-010 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 1.634 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -6.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8968 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5274 (weeks-months) Biowin4 (Primary Survey Model) : 3.7910 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6530 Biowin6 (MITI Non-Linear Model): 0.2889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2079 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): 3.93E-006 Pa (2.95E-008 mm Hg) Log Koa (Koawin est ): 10.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.763 Octanol/air (Koa) model: 0.00652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.1098 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.049 Min Ozone Reaction: OVERALL Ozone Rate Constant = 39.487499 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.791 Min Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.355E+004 Log Koc: 4.867 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 = 2.246 (BCF = 176.3) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 6.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.882E+005 hours (7840 days) Half-Life from Model Lake : 2.053E+006 hours (8.553E+004 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.0173 0.405 1000 Water 17.3 900 1000 Soil 80 1.8e+003 1000 Sediment 2.73 8.1e+003 0 Persistence Time: 1.09e+003 hr
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