Try beta.chemspider
5-[(2,6-Difluorophenoxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CCN(CCn1cccn1)C(=O)c2cc(on2)COc3c(cccc3F)F
InChI=1S/C18H18F2N4O3/c1-2-23(9-10-24-8-4-7-21-24)18(25)16-11-13(27-22-16)12-26-17-14(19)5-3-6-15(17)20/h3-8,11H,2,9-10,12H2,1H3
VKOVBORJSNANPQ-UHFFFAOYSA-N
CSID:17319452, http://www.chemspider.com/Chemical-Structure.17319452.html (accessed 06:40, May 12, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.28 (Adapted Stein & Brown method) Melting Pt (deg C): 197.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-009 (Modified Grain method) Subcooled liquid VP: 1.72E-007 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): 29.13 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.437E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -13.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7096 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4412 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0996 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2307 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): 2.29E-005 Pa (1.72E-007 mm Hg) Log Koa (Koawin est ): 15.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.131 Octanol/air (Koa) model: 1.51E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.825 Mackay model : 0.913 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.7306 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.323E+004 Log Koc: 4.522 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 = 1.254 (BCF = 17.95) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.231E+011 hours (3.43E+010 days) Half-Life from Model Lake : 8.979E+012 hours (3.741E+011 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 3e-008 3.26 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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