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2-(3,4-Dimethylphenoxy)-N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}acetamide
Cc1ccc(cc1C)OCC(=O)NCC2(CCCCC2)N3CCN(CC3)C
InChI=1S/C22H35N3O2/c1-18-7-8-20(15-19(18)2)27-16-21(26)23-17-22(9-5-4-6-10-22)25-13-11-24(3)12-14-25/h7-8,15H,4-6,9-14,16-17H2,1-3H3,(H,23,26)
BZEDECJIDNATST-UHFFFAOYSA-N
CSID:12261973, http://www.chemspider.com/Chemical-Structure.12261973.html (accessed 03:53, Jun 5, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.13 (Adapted Stein & Brown method) Melting Pt (deg C): 219.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 8.388 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4179.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.537E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -13.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4267 Biowin2 (Non-Linear Model) : 0.0854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3899 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7249 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2050 Biowin6 (MITI Non-Linear Model): 0.0340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1753 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 17.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 2.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.6390 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.882 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.199E+004 Log Koc: 4.505 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 = 1.757 (BCF = 57.18) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 3.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.558E+012 hours (1.483E+011 days) Half-Life from Model Lake : 3.882E+013 hours (1.617E+012 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 7.08e-008 0.963 1000 Water 5.82 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.269 3.89e+004 0 Persistence Time: 7e+003 hr
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