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3-Amino-3-(4-butoxyphenyl)propanoic acid
CCCCOc1ccc(cc1)C(CC(=O)O)N
InChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(14)9-13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)
MBSPCPOKMWFVAG-UHFFFAOYSA-N
CSID:2143545, http://www.chemspider.com/Chemical-Structure.2143545.html (accessed 04:14, Apr 26, 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) = -0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.04 (Adapted Stein & Brown method) Melting Pt (deg C): 299.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-010 (Modified Grain method) Subcooled liquid VP: 4.63E-007 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): 1400 log Kow used: -0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3528.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.854E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.90 (KowWin est) Log Kaw used: -10.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1014 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3040 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2804 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6370 Biowin6 (MITI Non-Linear Model): 0.5813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7362 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): 6.17E-005 Pa (4.63E-007 mm Hg) Log Koa (Koawin est ): 9.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0486 Octanol/air (Koa) model: 0.000904 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 0.0674 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7954 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 267.9 Log Koc: 2.428 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: -0.90 (estimated) Volatilization from Water: Henry LC: 8.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+009 hours (4.495E+007 days) Half-Life from Model Lake : 1.177E+010 hours (4.904E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000157 3.1 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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