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2-(2,5-Dimethylphenoxy)-N,N-diethylethanaminium
O(c1cc(ccc1C)C)CC[NH+](CC)CC
InChI=1S/C14H23NO/c1-5-15(6-2)9-10-16-14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3/p+1
PNCJPZZWFHTPLA-UHFFFAOYSA-O
CSID:5309296, http://www.chemspider.com/Chemical-Structure.5309296.html (accessed 21:54, Jun 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.60 (Adapted Stein & Brown method) Melting Pt (deg C): 70.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00088 (Modified Grain method) Subcooled liquid VP: 0.00234 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): 178.5 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-007 atm-m3/mole Group Method: 3.54E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.436E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -4.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6782 Biowin2 (Non-Linear Model) : 0.7399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2474 (months ) Biowin4 (Primary Survey Model) : 3.1804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4701 Biowin6 (MITI Non-Linear Model): 0.3431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1458 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): 0.312 Pa (0.00234 mm Hg) Log Koa (Koawin est ): 8.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E-006 Octanol/air (Koa) model: 9.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000347 Mackay model : 0.000769 Octanol/air (Koa) model: 0.0075 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.2061 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4843 Log Koc: 3.685 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 = 2.263 (BCF = 183.2) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 247.6 hours (10.32 days) Half-Life from Model Lake : 2826 hours (117.7 days) Removal In Wastewater Treatment: Total removal: 23.85 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.43 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0401 1.35 1000 Water 13.6 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 2.81 1.3e+004 0 Persistence Time: 1.63e+003 hr
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