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4-(2,6-Dimethylphenyl)-1-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-ium
Cc1cccc(c1N2CC[NH+](CC2)CCc3cc(c(c(c3)OC)OC)OC)C
InChI=1S/C23H32N2O3/c1-17-7-6-8-18(2)22(17)25-13-11-24(12-14-25)10-9-19-15-20(26-3)23(28-5)21(16-19)27-4/h6-8,15-16H,9-14H2,1-5H3/p+1
LUELYVJTEJUWPB-UHFFFAOYSA-O
CSID:2506912, http://www.chemspider.com/Chemical-Structure.2506912.html (accessed 05:24, Jun 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.08 (Adapted Stein & Brown method) Melting Pt (deg C): 198.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-009 (Modified Grain method) Subcooled liquid VP: 1.55E-007 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): 7.683 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.515E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -10.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7137 Biowin2 (Non-Linear Model) : 0.8290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4409 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7427 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1821 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8148 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): 2.07E-005 Pa (1.55E-007 mm Hg) Log Koa (Koawin est ): 14.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.145 Octanol/air (Koa) model: 195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.84 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.3298 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.818 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.421E+005 Log Koc: 5.153 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 = 2.640 (BCF = 436.2) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 6.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.708E+009 hours (7.119E+007 days) Half-Life from Model Lake : 1.864E+010 hours (7.766E+008 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 9.26e-006 0.794 1000 Water 3.73 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.84 3.89e+004 0 Persistence Time: 8.4e+003 hr
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