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- 1 of 1 defined stereocentres
Butyl L-tryptophanate
O=C(OCCCC)[C@@H](N)Cc2c1ccccc1nc2
InChI=1S/C15H20N2O2/c1-2-3-8-19-15(18)13(16)9-11-10-17-14-7-5-4-6-12(11)14/h4-7,10,13,17H,2-3,8-9,16H2,1H3/t13-/m0/s1
YBWXYSUDFGURNJ-ZDUSSCGKSA-N
CSID:9840809, http://www.chemspider.com/Chemical-Structure.9840809.html (accessed 02:23, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.46 (Adapted Stein & Brown method) Melting Pt (deg C): 150.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-007 (Modified Grain method) Subcooled liquid VP: 8.1E-006 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): 1367 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 272.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -9.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1147 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0120 (weeks ) Biowin4 (Primary Survey Model) : 3.9449 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3980 Biowin6 (MITI Non-Linear Model): 0.2416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1011 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): 0.00108 Pa (8.1E-006 mm Hg) Log Koa (Koawin est ): 11.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00278 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0912 Mackay model : 0.182 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.5955 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.237E+004 Log Koc: 4.093 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.273 (BCF = 18.76) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 1.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.383E+007 hours (2.66E+006 days) Half-Life from Model Lake : 6.963E+008 hours (2.901E+007 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.000298 1.1 1000 Water 18.4 360 1000 Soil 81.5 720 1000 Sediment 0.141 3.24e+003 0 Persistence Time: 755 hr
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