Try beta.chemspider
3-(6H-Selenopheno[2,3-b]pyrrol-4-yl)alanine
O=C(O)C(N)Cc2c1cc[se]c1nc2
InChI=1S/C9H10N2O2Se/c10-7(9(12)13)3-5-4-11-8-6(5)1-2-14-8/h1-2,4,7,11H,3,10H2,(H,12,13)
MXAFHQSEFHIRDF-UHFFFAOYSA-N
CSID:8010634, http://www.chemspider.com/Chemical-Structure.8010634.html (accessed 00:31, May 10, 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) = -1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.01 (Adapted Stein & Brown method) Melting Pt (deg C): 299.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-010 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 3570 log Kow used: -1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6187.3 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 : 1.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.265E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.51 (KowWin est) Log Kaw used: -12.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9063 Biowin2 (Non-Linear Model) : 0.8439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9451 (weeks ) Biowin4 (Primary Survey Model) : 3.8370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0798 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6262 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): 6.93E-005 Pa (5.2E-007 mm Hg) Log Koa (Koawin est ): 10.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0433 Octanol/air (Koa) model: 0.0169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.61 Mackay model : 0.776 Octanol/air (Koa) model: 0.574 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7065 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.263 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.9 Log Koc: 2.301 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: -1.51 (estimated) Volatilization from Water: Henry LC: 1.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.535E+010 hours (3.556E+009 days) Half-Life from Model Lake : 9.311E+011 hours (3.88E+010 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 1.26e-006 4.53 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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