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(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2-phenylethyl)-1-piperazinyl]methanone
Cc1c(c(on1)C)C(=O)N2CCN(CC2)CCc3ccccc3
InChI=1S/C18H23N3O2/c1-14-17(15(2)23-19-14)18(22)21-12-10-20(11-13-21)9-8-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3
AMBUNUYQAOENHV-UHFFFAOYSA-N
CSID:1047372, http://www.chemspider.com/Chemical-Structure.1047372.html (accessed 17:07, May 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.11 (Adapted Stein & Brown method) Melting Pt (deg C): 183.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-006 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): 435.8 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 782.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.167E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -12.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8953 Biowin2 (Non-Linear Model) : 0.9281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9950 (months ) Biowin4 (Primary Survey Model) : 3.1123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0182 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3850 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 14.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 57.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.8383 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.369E+004 Log Koc: 4.730 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 = 0.536 (BCF = 3.439) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 4.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.433E+011 hours (1.014E+010 days) Half-Life from Model Lake : 2.654E+012 hours (1.106E+011 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 7.69e-008 1.86 1000 Water 32.1 1.44e+003 1000 Soil 67.8 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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