Try beta.chemspider
- 3 of 3 defined stereocentres
L-Phenylalanyl-L-alpha-glutamyl-L-glutamic acid
O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)CCC(=O)O)CCC(=O)O
InChI=1S/C19H25N3O8/c20-12(10-11-4-2-1-3-5-11)17(27)21-13(6-8-15(23)24)18(28)22-14(19(29)30)7-9-16(25)26/h1-5,12-14H,6-10,20H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t12-,13-,14-/m0/s1
KYYMILWEGJYPQZ-IHRRRGAJSA-N
CSID:9786315, http://www.chemspider.com/Chemical-Structure.9786315.html (accessed 03:03, May 6, 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) = -1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 785.64 (Adapted Stein & Brown method) Melting Pt (deg C): 348.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-019 (Modified Grain method) Subcooled liquid VP: 8.06E-016 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): 857.5 log Kow used: -1.06 (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 : 1.45E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.059E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.06 (KowWin est) Log Kaw used: -25.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5209 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2204 (weeks ) Biowin4 (Primary Survey Model) : 4.7840 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3135 Biowin6 (MITI Non-Linear Model): 0.0515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3364 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): 1.07E-013 Pa (8.06E-016 mm Hg) Log Koa (Koawin est ): 24.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.79E+007 Octanol/air (Koa) model: 3.61E+011 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 = 80.9832 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.585 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 : 2.354E+004 Log Koc: 4.372 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: -1.06 (estimated) Volatilization from Water: Henry LC: 1.45E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.309E+023 hours (3.462E+022 days) Half-Life from Model Lake : 9.064E+024 hours (3.777E+023 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 1.19e-010 3.17 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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