Try beta.chemspider
2-[(4-Iodophenyl)amino]-2-oxoethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
c1ccc2c(c1)c(c3c(n2)CCC3)C(=O)OCC(=O)Nc4ccc(cc4)I
InChI=1S/C21H17IN2O3/c22-13-8-10-14(11-9-13)23-19(25)12-27-21(26)20-15-4-1-2-6-17(15)24-18-7-3-5-16(18)20/h1-2,4,6,8-11H,3,5,7,12H2,(H,23,25)
SIYPIOHMZUBLQG-UHFFFAOYSA-N
CSID:1812436, http://www.chemspider.com/Chemical-Structure.1812436.html (accessed 07:56, Jun 10, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.29 (Adapted Stein & Brown method) Melting Pt (deg C): 256.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.02709 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.593E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -13.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2578 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0468 (months ) Biowin4 (Primary Survey Model) : 3.3366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5831 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6610 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 19.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 3.39E+006 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 = 17.0891 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.511 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.004E+004 Log Koc: 4.699 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.447 (BCF = 2798) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 4.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.925E+012 hours (1.219E+011 days) Half-Life from Model Lake : 3.191E+013 hours (1.33E+012 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 2.04e-005 15 1000 Water 4.51 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 4.09e+003 hr
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