4-(1-Benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl dimethylcarbamate
CC1=CC2=C(C=C1OC(=O)N(C)C)C(=CC(=O)O2)C3=CC4=CC=CC=C4O3
InChI=1S/C21H17NO5/c1-12-8-18-14(10-17(12)27-21(24)22(2)3)15(11-20(23)26-18)19-9-13-6-4-5-7-16(13)25-19/h4-11H,1-3H3
MECNNLAODLMFEI-UHFFFAOYSA-N
CSID:5627414, http://www.chemspider.com/Chemical-Structure.5627414.html (accessed 00:39, Apr 20, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.90 (Adapted Stein & Brown method) Melting Pt (deg C): 220.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 4.523 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.461E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -10.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8829 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4148 (weeks-months) Biowin4 (Primary Survey Model) : 3.6775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0374 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2645 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 14.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 52.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.9841 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.735 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8570 Log Koc: 3.933 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 = 2.055 (BCF = 113.5) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 4.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.548E+009 hours (1.062E+008 days) Half-Life from Model Lake : 2.78E+010 hours (1.158E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.000382 0.83 1000 Water 11.6 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.01 8.1e+003 0 Persistence Time: 1.83e+003 hr
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