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1-Benzyl-4-{2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}piperazinediium
Cc1ccc(cc1C)NC(=O)C[NH+]2CC[NH+](CC2)Cc3ccccc3
InChI=1S/C21H27N3O/c1-17-8-9-20(14-18(17)2)22-21(25)16-24-12-10-23(11-13-24)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,25)/p+2
JNCQWYCDNWXLTC-UHFFFAOYSA-P
CSID:1992228, http://www.chemspider.com/Chemical-Structure.1992228.html (accessed 17:39, May 23, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.97 (Adapted Stein & Brown method) Melting Pt (deg C): 215.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 16.83 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 710.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.459E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -13.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6239 Biowin2 (Non-Linear Model) : 0.3579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7619 (months ) Biowin4 (Primary Survey Model) : 2.8581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1136 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6317 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): 2.44E-006 Pa (1.83E-008 mm Hg) Log Koa (Koawin est ): 16.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23 Octanol/air (Koa) model: 4.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.7896 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.277E+004 Log Koc: 4.722 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 = 1.682 (BCF = 48.04) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.181E+011 hours (2.576E+010 days) Half-Life from Model Lake : 6.743E+012 hours (2.81E+011 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 6.12e-007 1.09 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.32 1.3e+004 0 Persistence Time: 2.72e+003 hr
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