Try beta.chemspider
- Charge
4-[Benzyl(ethyl)ammonio]-1-[4-(methylsulfanyl)benzyl]piperidinium
S(c1ccc(cc1)C[NH+]3CCC([NH+](CC)Cc2ccccc2)CC3)C
InChI=1S/C22H30N2S/c1-3-24(18-19-7-5-4-6-8-19)21-13-15-23(16-14-21)17-20-9-11-22(25-2)12-10-20/h4-12,21H,3,13-18H2,1-2H3/p+2
QYBAPVCAKUOYGY-UHFFFAOYSA-P
CSID:5349874, http://www.chemspider.com/Chemical-Structure.5349874.html (accessed 02:45, Jul 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.95 (Adapted Stein & Brown method) Melting Pt (deg C): 174.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 2.942 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.204E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2963 Biowin2 (Non-Linear Model) : 0.0093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9281 (months ) Biowin4 (Primary Survey Model) : 2.7651 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4082 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5427 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): 6.57E-005 Pa (4.93E-007 mm Hg) Log Koa (Koawin est ): 14.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0456 Octanol/air (Koa) model: 140 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.9368 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.555E+006 Log Koc: 6.407 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 = 3.180 (BCF = 1515) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 4.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.341E+008 hours (9.753E+006 days) Half-Life from Model Lake : 2.553E+009 hours (1.064E+008 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 5.69e-005 1.11 1000 Water 6 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.55e+003 hr
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