Ethyl 4-[(8-allyl-2-oxo-2H-chromen-3-yl)carbonyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)c2cc3cccc(c3oc2=O)CC=C
InChI=1S/C20H22N2O5/c1-3-6-14-7-5-8-15-13-16(19(24)27-17(14)15)18(23)21-9-11-22(12-10-21)20(25)26-4-2/h3,5,7-8,13H,1,4,6,9-12H2,2H3
CZEAVIWYXFZWAF-UHFFFAOYSA-N
CSID:563729, http://www.chemspider.com/Chemical-Structure.563729.html (accessed 09:26, Apr 19, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.83 (Adapted Stein & Brown method) Melting Pt (deg C): 225.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-011 (Modified Grain method) Subcooled liquid VP: 5.71E-009 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): 83.14 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.398E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -12.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0897 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months) Biowin4 (Primary Survey Model) : 3.8728 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1595 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7957 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): 7.61E-007 Pa (5.71E-009 mm Hg) Log Koa (Koawin est ): 14.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.94 Octanol/air (Koa) model: 45.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.2282 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8279 Log Koc: 3.918 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 = 0.876 (BCF = 7.522) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.614E+010 hours (3.172E+009 days) Half-Life from Model Lake : 8.306E+011 hours (3.461E+010 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 3.24e-005 2.12 1000 Water 22.1 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.0908 8.1e+003 0 Persistence Time: 1.45e+003 hr
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