Try beta.chemspider
Isopropyl 2-amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CC(C)OC(=O)C1=C(OC2=C(C1c3ccc(cc3)Cl)C(=O)CCC2)N
InChI=1S/C19H20ClNO4/c1-10(2)24-19(23)17-15(11-6-8-12(20)9-7-11)16-13(22)4-3-5-14(16)25-18(17)21/h6-10,15H,3-5,21H2,1-2H3
AMTVVNONABPDKN-UHFFFAOYSA-N
CSID:2620049, http://www.chemspider.com/Chemical-Structure.2620049.html (accessed 12:02, May 11, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.08 (Adapted Stein & Brown method) Melting Pt (deg C): 195.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-009 (Modified Grain method) Subcooled liquid VP: 2.19E-007 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): 57.38 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 470.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.904E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4350 Biowin2 (Non-Linear Model) : 0.0944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2516 (weeks-months) Biowin4 (Primary Survey Model) : 3.3321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1706 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0143 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): 2.92E-005 Pa (2.19E-007 mm Hg) Log Koa (Koawin est ): 12.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: 2.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.6200 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 988.7 Log Koc: 2.995 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.978 (BCF = 94.96) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 8.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.361E+008 hours (5.673E+006 days) Half-Life from Model Lake : 1.485E+009 hours (6.189E+007 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.000377 1.09 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.808 8.1e+003 0 Persistence Time: 1.83e+003 hr
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