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4-[Benzyl(methyl)amino]-2-ethoxybenzenediazonium
CCOc1cc(ccc1[N+]#N)N(C)Cc2ccccc2
InChI=1S/C16H18N3O/c1-3-20-16-11-14(9-10-15(16)18-17)19(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/q+1
LKUHRCHNMYINPI-UHFFFAOYSA-N
CSID:98924, http://www.chemspider.com/Chemical-Structure.98924.html (accessed 00:47, Apr 29, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.86 (Adapted Stein & Brown method) Melting Pt (deg C): 234.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 2.61 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.407E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -5.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4408 Biowin2 (Non-Linear Model) : 0.2923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1803 (months ) Biowin4 (Primary Survey Model) : 3.1462 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0824 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4620 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): 2.48E-007 Pa (1.86E-009 mm Hg) Log Koa (Koawin est ): 10.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.1 Octanol/air (Koa) model: 0.00346 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.217 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.1244 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7050 Log Koc: 3.848 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 = 2.775 (BCF = 596.1) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 5.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.707E+004 hours (711.1 days) Half-Life from Model Lake : 1.863E+005 hours (7764 days) Removal In Wastewater Treatment: Total removal: 56.56 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0285 1.19 1000 Water 11.5 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 11.6 1.3e+004 0 Persistence Time: 1.87e+003 hr
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