Try beta.chemspider
1-{[2-Chloro-5-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-(1H-indol-3-yl)propanoate
CC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)OC(=O)CCc2c[nH]c3c2cccc3
InChI=1S/C21H18ClF3N2O3/c1-12(20(29)27-18-10-14(21(23,24)25)7-8-16(18)22)30-19(28)9-6-13-11-26-17-5-3-2-4-15(13)17/h2-5,7-8,10-12,26H,6,9H2,1H3,(H,27,29)
QNLFARYQHKYEEQ-UHFFFAOYSA-N
CSID:4069008, http://www.chemspider.com/Chemical-Structure.4069008.html (accessed 00:29, Jul 7, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.58 (Adapted Stein & Brown method) Melting Pt (deg C): 240.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-012 (Modified Grain method) Subcooled liquid VP: 7.78E-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): 0.1233 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.681E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2748 Biowin2 (Non-Linear Model) : 0.0277 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5210 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1407 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0555 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0669 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): 1.04E-007 Pa (7.78E-010 mm Hg) Log Koa (Koawin est ): 17.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.9 Octanol/air (Koa) model: 2.77E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.9120 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.772E+005 Log Koc: 5.248 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.045E-002 L/mol-sec Kb Half-Life at pH 8: 132.703 days Kb Half-Life at pH 7: 3.633 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.044 (BCF = 1107) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.812E+010 hours (3.255E+009 days) Half-Life from Model Lake : 8.522E+011 hours (3.551E+010 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 4.28e-005 1.25 1000 Water 3.13 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 9.13e+003 hr
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