Try beta.chemspider
N-(5-Methyl-1,2-oxazol-3-yl)-2-{4-[5-(trifluoromethyl)-1H-benzotriazol-1-yl]-1-piperidinyl}acetamide
Cc1cc(no1)NC(=O)CN2CCC(CC2)n3c4ccc(cc4nn3)C(F)(F)F
InChI=1S/C18H19F3N6O2/c1-11-8-16(24-29-11)22-17(28)10-26-6-4-13(5-7-26)27-15-3-2-12(18(19,20)21)9-14(15)23-25-27/h2-3,8-9,13H,4-7,10H2,1H3,(H,22,24,28)
TYVGHVQNGAVROV-UHFFFAOYSA-N
CSID:569170, http://www.chemspider.com/Chemical-Structure.569170.html (accessed 15:16, Jul 6, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.61 (Adapted Stein & Brown method) Melting Pt (deg C): 231.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 50.2 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1123.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.745E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -13.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0923 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3999 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1938 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9748 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): 3.59E-007 Pa (2.69E-009 mm Hg) Log Koa (Koawin est ): 15.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36 Octanol/air (Koa) model: 2.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.2608 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.907E+005 Log Koc: 5.996 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 = 0.863 (BCF = 7.291) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 2.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.382E+012 hours (1.826E+011 days) Half-Life from Model Lake : 4.781E+013 hours (1.992E+012 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 6.04e-007 1.39 1000 Water 22.5 4.32e+003 1000 Soil 77.4 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 3.09e+003 hr
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