Try beta.chemspider
2-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-1-[4-(2,3-dimethylphenyl)-1-piperazinyl]ethanone
Cc1cccc(c1C)N2CCN(CC2)C(=O)CSCc3c(noc3C)C
InChI=1S/C20H27N3O2S/c1-14-6-5-7-19(15(14)2)22-8-10-23(11-9-22)20(24)13-26-12-18-16(3)21-25-17(18)4/h5-7H,8-13H2,1-4H3
UOYXGXJBTVISCR-UHFFFAOYSA-N
CSID:1889564, http://www.chemspider.com/Chemical-Structure.1889564.html (accessed 05:24, Jun 1, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.57 (Adapted Stein & Brown method) Melting Pt (deg C): 209.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 1.441 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.494E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -13.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7933 Biowin2 (Non-Linear Model) : 0.6181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7653 (months ) Biowin4 (Primary Survey Model) : 2.9522 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0941 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0414 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): 5.32E-006 Pa (3.99E-008 mm Hg) Log Koa (Koawin est ): 17.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.564 Octanol/air (Koa) model: 1.5E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.7815 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.531 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.474E+005 Log Koc: 5.168 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 = 2.447 (BCF = 279.9) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.291E+012 hours (9.544E+010 days) Half-Life from Model Lake : 2.499E+013 hours (1.041E+012 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 7.25e-008 0.984 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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