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1-Benzyl-4-{N-methyl-N-[3-(3-thienyl)propanoyl]glycyl}piperazin-1-ium
O=C(N(CC(=O)N2CC[NH+](Cc1ccccc1)CC2)C)CCc3ccsc3
InChI=1S/C21H27N3O2S/c1-22(20(25)8-7-19-9-14-27-17-19)16-21(26)24-12-10-23(11-13-24)15-18-5-3-2-4-6-18/h2-6,9,14,17H,7-8,10-13,15-16H2,1H3/p+1
DFVLJKXUKJJREW-UHFFFAOYSA-O
CSID:7797898, http://www.chemspider.com/Chemical-Structure.7797898.html (accessed 05:12, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.49 (Adapted Stein & Brown method) Melting Pt (deg C): 229.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method) Subcooled liquid VP: 3.24E-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): 48.84 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2565.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.129E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -13.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9618 Biowin2 (Non-Linear Model) : 0.9556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9311 (months ) Biowin4 (Primary Survey Model) : 3.3507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1339 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5566 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): 4.32E-007 Pa (3.24E-009 mm Hg) Log Koa (Koawin est ): 15.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94 Octanol/air (Koa) model: 573 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.9341 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.272E+005 Log Koc: 5.105 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 = 1.001 (BCF = 10.02) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.762E+011 hours (2.818E+010 days) Half-Life from Model Lake : 7.377E+012 hours (3.074E+011 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 4.6e-006 1.49 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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