Try beta.chemspider
3-(1-{[2-(2,4-Difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole
Cc1c(non1)C2CCCN2Cc3c(oc(n3)c4ccc(cc4F)F)C
InChI=1S/C18H18F2N4O2/c1-10-17(23-26-22-10)16-4-3-7-24(16)9-15-11(2)25-18(21-15)13-6-5-12(19)8-14(13)20/h5-6,8,16H,3-4,7,9H2,1-2H3
KKOATTGKQCLMBA-UHFFFAOYSA-N
CSID:17318983, http://www.chemspider.com/Chemical-Structure.17318983.html (accessed 04:30, Jul 8, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.43 (Adapted Stein & Brown method) Melting Pt (deg C): 183.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-008 (Modified Grain method) Subcooled liquid VP: 9.51E-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): 101.3 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.783E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -10.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1399 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1844 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3087 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6029 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): 0.000127 Pa (9.51E-007 mm Hg) Log Koa (Koawin est ): 13.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0237 Octanol/air (Koa) model: 8.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.461 Mackay model : 0.654 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.0930 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.82E+005 Log Koc: 5.945 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 = 1.763 (BCF = 57.93) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.029E+009 hours (4.288E+007 days) Half-Life from Model Lake : 1.123E+010 hours (4.678E+008 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 4.53e-006 2.27 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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