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N-Benzyl-N-{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}-2-phenylethanaminium
n1nnn(c1C[NH+](Cc2ccccc2)CCc3ccccc3)C(C)(C)C
InChI=1S/C21H27N5/c1-21(2,3)26-20(22-23-24-26)17-25(16-19-12-8-5-9-13-19)15-14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3/p+1
XQWZSSFSAMHRFE-UHFFFAOYSA-O
CSID:5354341, http://www.chemspider.com/Chemical-Structure.5354341.html (accessed 21:26, Apr 26, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.33 (Adapted Stein & Brown method) Melting Pt (deg C): 191.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-009 (Modified Grain method) Subcooled liquid VP: 3.84E-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): 77.95 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.082E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -8.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5028 Biowin2 (Non-Linear Model) : 0.1513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9291 (months ) Biowin4 (Primary Survey Model) : 2.8433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3790 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4401 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): 5.12E-005 Pa (3.84E-007 mm Hg) Log Koa (Koawin est ): 11.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0586 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.679 Mackay model : 0.824 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6457 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.099E+006 Log Koc: 6.908 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 = 1.925 (BCF = 84.14) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.601E+006 hours (3.167E+005 days) Half-Life from Model Lake : 8.292E+007 hours (3.455E+006 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.00265 2.43 1000 Water 9.58 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.657 1.3e+004 0 Persistence Time: 2.73e+003 hr
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