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Methionyl-alpha-aspartylglutamic acid
CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)N
InChI=1S/C14H23N3O8S/c1-26-5-4-7(15)12(22)17-9(6-11(20)21)13(23)16-8(14(24)25)2-3-10(18)19/h7-9H,2-6,15H2,1H3,(H,16,23)(H,17,22)(H,18,19)(H,20,21)(H,24,25)
GODBLDDYHFTUAH-UHFFFAOYSA-N
CSID:16573076, http://www.chemspider.com/Chemical-Structure.16573076.html (accessed 10:50, May 13, 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) = -2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.35 (Adapted Stein & Brown method) Melting Pt (deg C): 342.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-018 (Modified Grain method) Subcooled liquid VP: 9.43E-015 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): 3.194e+004 log Kow used: -2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.92E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.663E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.68 (KowWin est) Log Kaw used: -26.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3525 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3396 (days-weeks ) Biowin4 (Primary Survey Model) : 4.8910 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4672 Biowin6 (MITI Non-Linear Model): 0.1117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0092 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): 1.26E-012 Pa (9.43E-015 mm Hg) Log Koa (Koawin est ): 23.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+006 Octanol/air (Koa) model: 6.53E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0875 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.491 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1991 Log Koc: 3.299 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: -2.68 (estimated) Volatilization from Water: Henry LC: 1.92E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.048E+024 hours (2.52E+023 days) Half-Life from Model Lake : 6.598E+025 hours (2.749E+024 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 1.93e-012 2.98 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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