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N-Ethyl-2-[(3-methoxyphenyl)amino]-2-oxo-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]ethanaminium
O=C(Nc1cccc(OC)c1)C[NH+](CC)CC(=O)N3CCN(c2ccccc2)CC3
InChI=1S/C23H30N4O3/c1-3-25(17-22(28)24-19-8-7-11-21(16-19)30-2)18-23(29)27-14-12-26(13-15-27)20-9-5-4-6-10-20/h4-11,16H,3,12-15,17-18H2,1-2H3,(H,24,28)/p+1
NYOZAAQMHXGARK-UHFFFAOYSA-O
CSID:7635570, http://www.chemspider.com/Chemical-Structure.7635570.html (accessed 07:45, May 4, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.61 (Adapted Stein & Brown method) Melting Pt (deg C): 256.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-013 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 44.35 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1092.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.666E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -14.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8219 Biowin2 (Non-Linear Model) : 0.8969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6378 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1723 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0716 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4733 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): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 16.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 9.55E+003 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 = 334.5008 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.023 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 : 2.924E+004 Log Koc: 4.466 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 = 0.899 (BCF = 7.932) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 7.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.569E+013 hours (6.538E+011 days) Half-Life from Model Lake : 1.712E+014 hours (7.132E+012 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 4.86e-006 0.768 1000 Water 21.2 4.32e+003 1000 Soil 78.7 8.64e+003 1000 Sediment 0.0954 3.89e+004 0 Persistence Time: 3.23e+003 hr
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