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(5-Methyl-3-phenyl-1,2-oxazol-4-yl)[4-(2-phenylethyl)-1-piperazinyl]methanone
Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)CCc4ccccc4
InChI=1S/C23H25N3O2/c1-18-21(22(24-28-18)20-10-6-3-7-11-20)23(27)26-16-14-25(15-17-26)13-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
CGSWRRPVGIBWTF-UHFFFAOYSA-N
CSID:1047701, http://www.chemspider.com/Chemical-Structure.1047701.html (accessed 17:27, May 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.75 (Adapted Stein & Brown method) Melting Pt (deg C): 223.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-011 (Modified Grain method) Subcooled liquid VP: 6.85E-009 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): 16.86 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.494E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -13.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9392 Biowin2 (Non-Linear Model) : 0.9477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9547 (months ) Biowin4 (Primary Survey Model) : 3.0962 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1668 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2722 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): 9.13E-007 Pa (6.85E-009 mm Hg) Log Koa (Koawin est ): 16.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28 Octanol/air (Koa) model: 1.34E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.0896 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.252E+006 Log Koc: 6.098 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 = 1.473 (BCF = 29.73) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.833E+012 hours (1.597E+011 days) Half-Life from Model Lake : 4.181E+013 hours (1.742E+012 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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-007 1.82 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
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