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N-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propyl]-2-[4-(5-fluoro-2-methoxybenzyl)-1-piperazinyl]acetamide
Fc1cc(c(OC)cc1)CN2CCN(CC2)CC(=O)NCCCn3nc(cc3C)C
InChI=1S/C22H32FN5O2/c1-17-13-18(2)28(25-17)8-4-7-24-22(29)16-27-11-9-26(10-12-27)15-19-14-20(23)5-6-21(19)30-3/h5-6,13-14H,4,7-12,15-16H2,1-3H3,(H,24,29)
FTNGUZHZYFRDPD-UHFFFAOYSA-N
CSID:7263277, http://www.chemspider.com/Chemical-Structure.7263277.html (accessed 12:08, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.90 (Adapted Stein & Brown method) Melting Pt (deg C): 240.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-012 (Modified Grain method) Subcooled liquid VP: 8.6E-010 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): 24.2 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.217E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -16.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2203 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0979 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0234 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2918 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): 1.15E-007 Pa (8.6E-010 mm Hg) Log Koa (Koawin est ): 18.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.2 Octanol/air (Koa) model: 1.42E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 403.8106 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.071 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.029E+005 Log Koc: 5.013 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 = 1.097 (BCF = 12.51) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 9.02E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.326E+015 hours (5.526E+013 days) Half-Life from Model Lake : 1.447E+016 hours (6.029E+014 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 5.01e-009 0.636 1000 Water 15.4 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.06e+003 hr
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