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Methyl 2-amino-4-(2-chloro-5-nitrophenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
COC(=O)C1=C(OC2=C(C1c3cc(ccc3Cl)[N+](=O)[O-])C(=O)CC(C2)c4ccccc4)N
InChI=1S/C23H19ClN2O6/c1-31-23(28)21-19(15-11-14(26(29)30)7-8-16(15)24)20-17(27)9-13(10-18(20)32-22(21)25)12-5-3-2-4-6-12/h2-8,11,13,19H,9-10,25H2,1H3
XUJHWEXMYDHYJT-UHFFFAOYSA-N
CSID:5047463, http://www.chemspider.com/Chemical-Structure.5047463.html (accessed 19:40, May 21, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.34 (Adapted Stein & Brown method) Melting Pt (deg C): 252.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-013 (Modified Grain method) Subcooled liquid VP: 1.89E-010 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): 2.122 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4412 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 : 1.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.799E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -13.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2684 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8236 (months ) Biowin4 (Primary Survey Model) : 3.0259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2402 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1078 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): 2.52E-008 Pa (1.89E-010 mm Hg) Log Koa (Koawin est ): 17.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 119 Octanol/air (Koa) model: 4.25E+004 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 = 161.4064 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.542E+004 Log Koc: 4.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.396 (BCF = 248.8) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.437E+011 hours (3.515E+010 days) Half-Life from Model Lake : 9.204E+012 hours (3.835E+011 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 5.52e-005 1.06 1000 Water 8.47 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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