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2-[(2,4-Dichlorophenoxy)methyl]-5-(4-ethyl-1-piperazinyl)-1,3-oxazole-4-carbonitrile
CCN1CCN(CC1)c2c(nc(o2)COc3ccc(cc3Cl)Cl)C#N
InChI=1S/C17H18Cl2N4O2/c1-2-22-5-7-23(8-6-22)17-14(10-20)21-16(25-17)11-24-15-4-3-12(18)9-13(15)19/h3-4,9H,2,5-8,11H2,1H3
UEGPWSMKVTXMKK-UHFFFAOYSA-N
CSID:1524933, http://www.chemspider.com/Chemical-Structure.1524933.html (accessed 18:38, May 21, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.04 (Adapted Stein & Brown method) Melting Pt (deg C): 198.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 50.51 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.453E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -13.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2296 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2933 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4029 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2149 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7674 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 16.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 6.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.2202 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.969E+004 Log Koc: 4.294 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 = 1.681 (BCF = 48.02) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.049E+012 hours (4.37E+010 days) Half-Life from Model Lake : 1.144E+013 hours (4.767E+011 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.78e-008 1.91 1000 Water 6.31 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.224 3.89e+004 0 Persistence Time: 6.75e+003 hr
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