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4-Methyl-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzamide
Cc1ccc(cc1)C(=O)NCCCNc2ccc(cc2[N+](=O)[O-])C(F)(F)F
InChI=1S/C18H18F3N3O3/c1-12-3-5-13(6-4-12)17(25)23-10-2-9-22-15-8-7-14(18(19,20)21)11-16(15)24(26)27/h3-8,11,22H,2,9-10H2,1H3,(H,23,25)
OPKMXSJVDPOJSK-UHFFFAOYSA-N
CSID:2390687, http://www.chemspider.com/Chemical-Structure.2390687.html (accessed 05:10, Jun 1, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.69 (Adapted Stein & Brown method) Melting Pt (deg C): 215.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-010 (Modified Grain method) Subcooled liquid VP: 1.97E-008 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): 0.2699 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.439E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -10.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2284 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4099 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3417 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1855 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): 2.63E-006 Pa (1.97E-008 mm Hg) Log Koa (Koawin est ): 15.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 1.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6551 E-12 cm3/molecule-sec Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.227E+004 Log Koc: 4.509 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.060 (BCF = 1147) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 4.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.837E+009 hours (1.182E+008 days) Half-Life from Model Lake : 3.095E+010 hours (1.29E+009 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 3.88e-005 11.3 1000 Water 3.1 4.32e+003 1000 Soil 85.4 8.64e+003 1000 Sediment 11.5 3.89e+004 0 Persistence Time: 9.19e+003 hr
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