- Charge
4-{2-[(2,4-Dimethoxybenzyl)ammonio]ethyl}morpholin-4-ium
O(c1ccc(c(OC)c1)C[NH2+]CC[NH+]2CCOCC2)C
InChI=1S/C15H24N2O3/c1-18-14-4-3-13(15(11-14)19-2)12-16-5-6-17-7-9-20-10-8-17/h3-4,11,16H,5-10,12H2,1-2H3/p+2
SMOKXEPHNFNMGY-UHFFFAOYSA-P
CSID:6365428, http://www.chemspider.com/Chemical-Structure.6365428.html (accessed 04:13, Apr 18, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.55 (Adapted Stein & Brown method) Melting Pt (deg C): 139.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-006 (Modified Grain method) Subcooled liquid VP: 3.62E-005 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): 2.24e+004 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8328e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.167E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -12.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4791 Biowin2 (Non-Linear Model) : 0.2653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2243 (months ) Biowin4 (Primary Survey Model) : 3.3430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3659 Biowin6 (MITI Non-Linear Model): 0.1116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8435 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): 0.00483 Pa (3.62E-005 mm Hg) Log Koa (Koawin est ): 13.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000622 Octanol/air (Koa) model: 2.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.022 Mackay model : 0.0474 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 435.5325 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.682 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 477.2 Log Koc: 2.679 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 = 0.076 (BCF = 1.19) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 2.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.624E+010 hours (1.927E+009 days) Half-Life from Model Lake : 5.045E+011 hours (2.102E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.3e-007 0.589 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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