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N-[2-(2,6-Dimethoxyphenoxy)ethyl]-1-butanaminium
CCCC[NH2+]CCOc1c(cccc1OC)OC
InChI=1S/C14H23NO3/c1-4-5-9-15-10-11-18-14-12(16-2)7-6-8-13(14)17-3/h6-8,15H,4-5,9-11H2,1-3H3/p+1
XXLRBYVBFOPQPH-UHFFFAOYSA-O
CSID:1691682, http://www.chemspider.com/Chemical-Structure.1691682.html (accessed 05:01, May 15, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.91 (Adapted Stein & Brown method) Melting Pt (deg C): 103.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000269 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): 1818 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.82E-010 atm-m3/mole Group Method: 4.77E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.398E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -7.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2849 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7877 (weeks ) Biowin4 (Primary Survey Model) : 4.0259 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8504 Biowin6 (MITI Non-Linear Model): 0.8118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8346 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0359 Pa (0.000269 mm Hg) Log Koa (Koawin est ): 9.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-005 Octanol/air (Koa) model: 0.00221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00301 Mackay model : 0.00665 Octanol/air (Koa) model: 0.15 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.4819 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.411 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6074 Log Koc: 3.784 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 = 1.197 (BCF = 15.73) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1955 hours (81.47 days) Half-Life from Model Lake : 2.146E+004 hours (894.3 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0885 0.814 1000 Water 27.8 360 1000 Soil 71.9 720 1000 Sediment 0.182 3.24e+003 0 Persistence Time: 441 hr
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