Try beta.chemspider
1-[4-({[(1,3-Dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol
Cc1c(cn(n1)C)CN(C)Cc2ccc(cc2)OCC(CN3CCCCC3)O
InChI=1S/C22H34N4O2/c1-18-20(15-25(3)23-18)14-24(2)13-19-7-9-22(10-8-19)28-17-21(27)16-26-11-5-4-6-12-26/h7-10,15,21,27H,4-6,11-14,16-17H2,1-3H3
XALRFSKCLBLDEK-UHFFFAOYSA-N
CSID:17320305, http://www.chemspider.com/Chemical-Structure.17320305.html (accessed 13:10, Jun 10, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.75 (Adapted Stein & Brown method) Melting Pt (deg C): 210.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-012 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 371.7 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7326.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.681E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -15.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4983 Biowin2 (Non-Linear Model) : 0.0482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8624 (months ) Biowin4 (Primary Survey Model) : 2.8521 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1323 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7395 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 17.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 1.79E+005 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 = 340.4781 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.619 Min 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 : 8400 Log Koc: 3.924 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 = 0.460 (BCF = 2.881) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 7.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+014 hours (6.404E+012 days) Half-Life from Model Lake : 1.677E+015 hours (6.986E+013 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 2.23e-007 0.754 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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