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4-Benzyl-1-[2-(cyclopropylamino)-2-oxoethyl]pyridinium
O=C(NC1CC1)C[n+]2ccc(cc2)Cc3ccccc3
InChI=1S/C17H18N2O/c20-17(18-16-6-7-16)13-19-10-8-15(9-11-19)12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2/p+1
OPDDPBSVDNLHLO-UHFFFAOYSA-O
CSID:7152411, http://www.chemspider.com/Chemical-Structure.7152411.html (accessed 17:46, May 3, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.85 (Adapted Stein & Brown method) Melting Pt (deg C): 185.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 7.39E-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): 19.61 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1342.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.798E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -9.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0132 Biowin2 (Non-Linear Model) : 0.9863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5013 (weeks-months) Biowin4 (Primary Survey Model) : 3.6038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1630 Biowin6 (MITI Non-Linear Model): 0.0706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6689 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): 9.85E-005 Pa (7.39E-007 mm Hg) Log Koa (Koawin est ): 13.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 5.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1962 E-12 cm3/molecule-sec Half-Life = 0.811 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.575E+004 Log Koc: 4.197 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 = 1.991 (BCF = 97.9) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 3.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.759E+008 hours (1.15E+007 days) Half-Life from Model Lake : 3.01E+009 hours (1.254E+008 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 6.41e-005 19.5 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.822 8.1e+003 0 Persistence Time: 1.84e+003 hr
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