Try beta.chemspider
2-Oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl 4-(ethylamino)-3-nitrobenzoate
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2cccc(c2)C(F)(F)F
InChI=1S/C18H16F3N3O5/c1-2-22-14-7-6-11(8-15(14)24(27)28)17(26)29-10-16(25)23-13-5-3-4-12(9-13)18(19,20)21/h3-9,22H,2,10H2,1H3,(H,23,25)
IWXYFKGPAKIHJZ-UHFFFAOYSA-N
CSID:4304108, http://www.chemspider.com/Chemical-Structure.4304108.html (accessed 16:00, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.86 (Adapted Stein & Brown method) Melting Pt (deg C): 227.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-011 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 0.3961 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.894E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1232 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5587 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1975 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1776 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7474 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): 5.67E-007 Pa (4.25E-009 mm Hg) Log Koa (Koawin est ): 16.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29 Octanol/air (Koa) model: 1.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5767 E-12 cm3/molecule-sec Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.454 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.616E+004 Log Koc: 4.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.742 (BCF = 552.4) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.468E+010 hours (3.112E+009 days) Half-Life from Model Lake : 8.147E+011 hours (3.395E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 7.99e-006 18.9 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight