Try beta.chemspider
N-(2-{[4-Chloro-3-(trifluoromethyl)phenyl]amino}-2-oxoethyl)-N-(2-furylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
Cc1c(c(on1)C)C(=O)N(Cc2ccco2)CC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
InChI=1S/C20H17ClF3N3O4/c1-11-18(12(2)31-26-11)19(29)27(9-14-4-3-7-30-14)10-17(28)25-13-5-6-16(21)15(8-13)20(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,28)
GKMWQTGGKJVRJH-UHFFFAOYSA-N
CSID:11002974, http://www.chemspider.com/Chemical-Structure.11002974.html (accessed 17:46, May 3, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.62 (Adapted Stein & Brown method) Melting Pt (deg C): 242.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-012 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 3.777 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.573E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -11.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3573 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2142 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2064 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9994 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): 8.65E-008 Pa (6.49E-010 mm Hg) Log Koa (Koawin est ): 14.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.7 Octanol/air (Koa) model: 31.9 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 = 117.2584 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.095 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.125E+005 Log Koc: 5.327 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 = 1.608 (BCF = 40.51) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.649E+009 hours (2.77E+008 days) Half-Life from Model Lake : 7.253E+010 hours (3.022E+009 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.000846 2.19 1000 Water 6.94 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 0.195 3.89e+004 0 Persistence Time: 6.34e+003 hr
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