Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(1S)-1-Carboxy-2-phenylethyl]-L-phenylalanyl-beta-alanine
c1ccc(cc1)C[C@@H](C(=O)NCCC(=O)O)N[C@@H](Cc2ccccc2)C(=O)O
InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1
WOVRTBFSWOVRST-ROUUACIJSA-N
CSID:4589032, http://www.chemspider.com/Chemical-Structure.4589032.html (accessed 05:43, Apr 27, 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.23 (Adapted Stein & Brown method) Melting Pt (deg C): 329.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-016 (Modified Grain method) Subcooled liquid VP: 2.77E-012 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): 5.844 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.906 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 : 1.86E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.578E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -19.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4394 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9434 (weeks ) Biowin4 (Primary Survey Model) : 4.1857 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0590 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2222 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): 3.69E-010 Pa (2.77E-012 mm Hg) Log Koa (Koawin est ): 18.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E+003 Octanol/air (Koa) model: 7.06E+005 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 = 122.8808 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 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 : 6.938E+004 Log Koc: 4.841 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: -0.66 (estimated) Volatilization from Water: Henry LC: 1.86E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.172E+017 hours (2.572E+016 days) Half-Life from Model Lake : 6.733E+018 hours (2.805E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.87e-008 2.09 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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