Try beta.chemspider
3-(2,3-Dihydro-1H-indol-3-yl)alanine
c1ccc2c(c1)C(CN2)CC(C(=O)O)N
InChI=1S/C11H14N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,7,9,13H,5-6,12H2,(H,14,15)
SPHNJDOWMOXSMT-UHFFFAOYSA-N
CSID:501726, http://www.chemspider.com/Chemical-Structure.501726.html (accessed 03:29, Aug 9, 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) = -1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.07 (Adapted Stein & Brown method) Melting Pt (deg C): 299.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-010 (Modified Grain method) Subcooled liquid VP: 5.49E-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): 4890 log Kow used: -1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6149.3 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 : 5.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.642E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.35 (KowWin est) Log Kaw used: -11.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6968 Biowin2 (Non-Linear Model) : 0.6232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9226 (weeks ) Biowin4 (Primary Survey Model) : 3.8021 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1969 Biowin6 (MITI Non-Linear Model): 0.0762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1994 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): 7.32E-005 Pa (5.49E-007 mm Hg) Log Koa (Koawin est ): 10.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.041 Octanol/air (Koa) model: 0.0049 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.597 Mackay model : 0.766 Octanol/air (Koa) model: 0.282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6264 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.288 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.28 Log Koc: 1.665 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: -1.35 (estimated) Volatilization from Water: Henry LC: 5.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+010 hours (6.405E+008 days) Half-Life from Model Lake : 1.677E+011 hours (6.987E+009 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 6e-006 2.58 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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