- 1 of 1 defined stereocentres
3-Selanyl-L-alanine
C([C@@H](C(=O)O)N)[SeH]
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
ZKZBPNGNEQAJSX-REOHCLBHSA-N
CSID:23436, http://www.chemspider.com/Chemical-Structure.23436.html (accessed 06:45, Apr 18, 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) = -1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 135.43 (Adapted Stein & Brown method) Melting Pt (deg C): 8.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.83 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1558e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.731E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2997 Biowin2 (Non-Linear Model) : 0.0560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4036 (weeks-months) Biowin4 (Primary Survey Model) : 3.2984 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3474 Biowin6 (MITI Non-Linear Model): 0.1783 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1676 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): 963 Pa (7.22 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E-009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.13E-007 Mackay model : 2.49E-007 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.0000 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.81E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.786 Log Koc: 0.991 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: -1.61 (estimated) Volatilization from Water: Henry LC: 1.73E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 439.7 hours (18.32 days) Half-Life from Model Lake : 4905 hours (204.4 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.377 3.95 1000 Water 55.2 900 1000 Soil 44.3 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 541 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight