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6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]glycinate
Cc1cc(=O)oc2c1cc(c(c2)OC(=O)CNC(=O)OCc3ccccc3)Cl
InChI=1S/C20H16ClNO6/c1-12-7-18(23)27-16-9-17(15(21)8-14(12)16)28-19(24)10-22-20(25)26-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25)
PQPCPOGNWDOUHA-UHFFFAOYSA-N
CSID:1508109, http://www.chemspider.com/Chemical-Structure.1508109.html (accessed 08:13, Jun 3, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.27 (Adapted Stein & Brown method) Melting Pt (deg C): 199.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-010 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.7699 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.106E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9298 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3604 (weeks-months) Biowin4 (Primary Survey Model) : 3.7591 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2248 Biowin6 (MITI Non-Linear Model): 0.0580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1932 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 15.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.4465 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.824 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9805 Log Koc: 3.991 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 = 2.535 (BCF = 343.1) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.378E+009 hours (2.658E+008 days) Half-Life from Model Lake : 6.958E+010 hours (2.899E+009 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.000137 1.49 1000 Water 10.7 900 1000 Soil 85.3 1.8e+003 1000 Sediment 4.01 8.1e+003 0 Persistence Time: 1.92e+003 hr
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