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1-{2-[(2,6-Diethylphenyl)amino]-2-oxoethyl}-4-phenylpiperazin-1-ium
O=C(Nc1c(cccc1CC)CC)C[NH+]3CCN(c2ccccc2)CC3
InChI=1S/C22H29N3O/c1-3-18-9-8-10-19(4-2)22(18)23-21(26)17-24-13-15-25(16-14-24)20-11-6-5-7-12-20/h5-12H,3-4,13-17H2,1-2H3,(H,23,26)/p+1
REIFLIHGHWNUAA-UHFFFAOYSA-O
CSID:5354553, http://www.chemspider.com/Chemical-Structure.5354553.html (accessed 07:38, Jun 17, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.57 (Adapted Stein & Brown method) Melting Pt (deg C): 221.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-011 (Modified Grain method) Subcooled liquid VP: 9.28E-009 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): 7.95 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.299E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -11.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6173 Biowin2 (Non-Linear Model) : 0.3135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7309 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8379 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2931 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2835 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): 1.24E-006 Pa (9.28E-009 mm Hg) Log Koa (Koawin est ): 14.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.4379 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.267 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.482E+005 Log Koc: 5.171 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 = 1.899 (BCF = 79.27) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 8.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.231E+010 hours (5.127E+008 days) Half-Life from Model Lake : 1.342E+011 hours (5.594E+009 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 2.31e-005 0.909 1000 Water 5.13 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.4 3.89e+004 0 Persistence Time: 7.37e+003 hr
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