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N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-piperazinyl}acetamide
Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3OC)O)C
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
XKLMZUWKNUAPSZ-UHFFFAOYSA-N
CSID:51354, http://www.chemspider.com/Chemical-Structure.51354.html (accessed 03:43, May 8, 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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.59 (Adapted Stein & Brown method) Melting Pt (deg C): 258.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-016 (Modified Grain method) Subcooled liquid VP: 1.63E-013 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): 755.6 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5521.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.395E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -19.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8755 Biowin2 (Non-Linear Model) : 0.8756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5846 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0069 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2661 Biowin6 (MITI Non-Linear Model): 0.0338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4518 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): 2.17E-011 Pa (1.63E-013 mm Hg) Log Koa (Koawin est ): 20.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+005 Octanol/air (Koa) model: 5.46E+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 = 247.7166 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 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 : 2736 Log Koc: 3.437 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 = 0.500 (BCF = 3.162) log Kow used: 0.51 (estimated) Volatilization from Water: Henry LC: 3.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.401E+018 hours (1.417E+017 days) Half-Life from Model Lake : 3.71E+019 hours (1.546E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.98e-008 1.04 1000 Water 51.5 4.32e+003 1000 Soil 48.4 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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