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N-[(2-Naphthylamino)methyl]alanine
CC(C(=O)O)NCNc1ccc2ccccc2c1
InChI=1S/C14H16N2O2/c1-10(14(17)18)15-9-16-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,10,15-16H,9H2,1H3,(H,17,18)
ZYBUKDDPDSFHHK-UHFFFAOYSA-N
CSID:285106, http://www.chemspider.com/Chemical-Structure.285106.html (accessed 16:23, Apr 23, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.69 (Adapted Stein & Brown method) Melting Pt (deg C): 305.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-011 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 648.2 log Kow used: -0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1054.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -9.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6240 Biowin2 (Non-Linear Model) : 0.3511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9134 (weeks ) Biowin4 (Primary Survey Model) : 3.8157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0988 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0349 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): 7.48E-006 Pa (5.61E-008 mm Hg) Log Koa (Koawin est ): 9.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.401 Octanol/air (Koa) model: 0.000288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 0.0226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.0005 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.511 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1279 Log Koc: 3.107 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 = 0.500 (BCF = 3.162) log Kow used: -0.56 (estimated) Volatilization from Water: Henry LC: 5.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+008 hours (6.643E+006 days) Half-Life from Model Lake : 1.739E+009 hours (7.247E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00488 0.717 1000 Water 39.3 360 1000 Soil 60.7 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 562 hr
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