Try beta.chemspider
alpha-Glutamylthreonylthreonylglutamic acid
CC(C(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)N)O
InChI=1S/C18H30N4O11/c1-7(23)13(16(30)20-10(18(32)33)4-6-12(27)28)22-17(31)14(8(2)24)21-15(29)9(19)3-5-11(25)26/h7-10,13-14,23-24H,3-6,19H2,1-2H3,(H,20,30)(H,21,29)(H,22,31)(H,25,26)(H,27,28)(H,32,33)
IWAUJJKMARULDI-UHFFFAOYSA-N
CSID:16622689, http://www.chemspider.com/Chemical-Structure.16622689.html (accessed 01:32, May 3, 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) = -2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 914.17 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-028 (Modified Grain method) Subcooled liquid VP: 7.46E-025 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): 1.345e+004 log Kow used: -2.86 (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 : 3.74E-037 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.834E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.86 (KowWin est) Log Kaw used: -34.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8396 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4174 (days-weeks ) Biowin4 (Primary Survey Model) : 5.2326 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4621 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9147 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): 9.95E-023 Pa (7.46E-025 mm Hg) Log Koa (Koawin est ): 31.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E+016 Octanol/air (Koa) model: 2.22E+019 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 = 138.9097 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.924 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 59.98 Log Koc: 1.778 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: -2.86 (estimated) Volatilization from Water: Henry LC: 3.74E-037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.424E+033 hours (1.427E+032 days) Half-Life from Model Lake : 3.736E+034 hours (1.556E+033 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 4.98e-011 1.85 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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