Try beta.chemspider
N-[2-(4-Chlorophenyl)ethyl]-1-(6-ethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-piperidinecarboxamide
CCc1c(nc2ncnn2c1N3CCC(CC3)C(=O)NCCc4ccc(cc4)Cl)C
InChI=1S/C22H27ClN6O/c1-3-19-15(2)27-22-25-14-26-29(22)21(19)28-12-9-17(10-13-28)20(30)24-11-8-16-4-6-18(23)7-5-16/h4-7,14,17H,3,8-13H2,1-2H3,(H,24,30)
NDBOPYMEAUWVAH-UHFFFAOYSA-N
CSID:2478436, http://www.chemspider.com/Chemical-Structure.2478436.html (accessed 13:17, Aug 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.81 (Adapted Stein & Brown method) Melting Pt (deg C): 260.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-013 (Modified Grain method) Subcooled liquid VP: 6.23E-011 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): 0.4608 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 326.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.012E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -15.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5308 Biowin2 (Non-Linear Model) : 0.0537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5155 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3977 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7956 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): 8.31E-009 Pa (6.23E-011 mm Hg) Log Koa (Koawin est ): 20.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 361 Octanol/air (Koa) model: 4.29E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.3373 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.578 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.652E+006 Log Koc: 6.218 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 = 2.595 (BCF = 393.7) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.67E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.531E+014 hours (1.888E+013 days) Half-Life from Model Lake : 4.943E+015 hours (2.06E+014 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.11e-007 3.16 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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