Try beta.chemspider
5-[(2,6-Difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
Cc1cc(n(n1)CCNC(=O)c2cc(on2)COc3c(cccc3F)F)C
InChI=1S/C18H18F2N4O3/c1-11-8-12(2)24(22-11)7-6-21-18(25)16-9-13(27-23-16)10-26-17-14(19)4-3-5-15(17)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,25)
KCVUTZJPUSNULX-UHFFFAOYSA-N
CSID:17317162, http://www.chemspider.com/Chemical-Structure.17317162.html (accessed 11:44, Jun 9, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.78 (Adapted Stein & Brown method) Melting Pt (deg C): 216.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-010 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 3.49 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.114E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -13.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6002 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2915 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1162 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7298 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): 2.19E-006 Pa (1.64E-008 mm Hg) Log Koa (Koawin est ): 17.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37 Octanol/air (Koa) model: 4.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.3284 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.708E+004 Log Koc: 4.569 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 = 2.085 (BCF = 121.6) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 5.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+012 hours (8.231E+010 days) Half-Life from Model Lake : 2.155E+013 hours (8.979E+011 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 7.88e-008 1.18 1000 Water 4.56 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.694 3.89e+004 0 Persistence Time: 7.74e+003 hr
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