- Charge
2-(4-Methoxyphenyl)-N-[3-methoxy-4-(2-phenylethoxy)benzyl]ethanaminium
O(c1ccc(cc1OC)C[NH2+]CCc2ccc(OC)cc2)CCc3ccccc3
InChI=1S/C25H29NO3/c1-27-23-11-8-21(9-12-23)14-16-26-19-22-10-13-24(25(18-22)28-2)29-17-15-20-6-4-3-5-7-20/h3-13,18,26H,14-17,19H2,1-2H3/p+1
MHPKRDQDJPFEJW-UHFFFAOYSA-O
CSID:6933849, http://www.chemspider.com/Chemical-Structure.6933849.html (accessed 11:33, Mar 28, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.87 (Adapted Stein & Brown method) Melting Pt (deg C): 206.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-010 (Modified Grain method) Subcooled liquid VP: 3.92E-008 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): 0.8015 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.995E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -9.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3481 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0564 (months ) Biowin4 (Primary Survey Model) : 3.4253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1975 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2624 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): 5.23E-006 Pa (3.92E-008 mm Hg) Log Koa (Koawin est ): 15.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.574 Octanol/air (Koa) model: 519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.7199 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.802E+006 Log Koc: 6.681 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 = 3.486 (BCF = 3062) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 3.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.632E+008 hours (1.513E+007 days) Half-Life from Model Lake : 3.962E+009 hours (1.651E+008 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.000327 1.49 1000 Water 4.32 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 33 1.3e+004 0 Persistence Time: 4.15e+003 hr
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