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2-Hydroxy-N-(2-hydroxy-3-phenoxypropyl)-3-phenoxy-1-propanaminium
c1ccc(cc1)OCC(C[NH2+]CC(COc2ccccc2)O)O
InChI=1S/C18H23NO4/c20-15(13-22-17-7-3-1-4-8-17)11-19-12-16(21)14-23-18-9-5-2-6-10-18/h1-10,15-16,19-21H,11-14H2/p+1
VLWOYPVPCIUXFG-UHFFFAOYSA-O
CSID:2779594, http://www.chemspider.com/Chemical-Structure.2779594.html (accessed 00:55, Apr 25, 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) = 1.60 Log Kow (Exper. database match) = 2.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.49 (Adapted Stein & Brown method) Melting Pt (deg C): 172.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-011 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 696.5 log Kow used: 2.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6938.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-015 atm-m3/mole Group Method: 3.62E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.622E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (exp database) Log Kaw used: -13.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5877 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7699 (weeks ) Biowin4 (Primary Survey Model) : 3.8560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6924 Biowin6 (MITI Non-Linear Model): 0.6111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8893 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): 2.69E-007 Pa (2.02E-009 mm Hg) Log Koa (Koawin est ): 15.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 1.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.2169 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 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 : 106 Log Koc: 2.025 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 = 0.590 (BCF = 3.894) log Kow used: 2.52 (expkow database) Volatilization from Water: Henry LC: 1.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.086E+011 hours (3.369E+010 days) Half-Life from Model Lake : 8.821E+012 hours (3.675E+011 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 1.22e-005 1.58 1000 Water 18.6 360 1000 Soil 81.3 720 1000 Sediment 0.134 3.24e+003 0 Persistence Time: 754 hr
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