Try beta.chemspider
2-[(6-Chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide
Cc1c(c(=O)oc2c1cc(c(c2)OCC(=O)NCCCN3CCCC3=O)Cl)C
InChI=1S/C20H23ClN2O5/c1-12-13(2)20(26)28-16-10-17(15(21)9-14(12)16)27-11-18(24)22-6-4-8-23-7-3-5-19(23)25/h9-10H,3-8,11H2,1-2H3,(H,22,24)
QCUOERNWITXGBL-UHFFFAOYSA-N
CSID:4089749, http://www.chemspider.com/Chemical-Structure.4089749.html (accessed 01:28, Jul 6, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.77 (Adapted Stein & Brown method) Melting Pt (deg C): 273.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-014 (Modified Grain method) Subcooled liquid VP: 1.22E-011 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): 28.15 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.298E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -13.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0978 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0671 (months ) Biowin4 (Primary Survey Model) : 3.8123 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5742 Biowin6 (MITI Non-Linear Model): 0.2329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9582 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 15.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 608 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8996 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.477 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 6050 Log Koc: 3.782 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 = 1.098 (BCF = 12.53) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 2.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.597E+011 hours (2.332E+010 days) Half-Life from Model Lake : 6.106E+012 hours (2.544E+011 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.00155 0.281 1000 Water 17.9 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2e+003 hr
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