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Serylleucylphenylalanylvaline
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CO)N
InChI=1S/C23H36N4O6/c1-13(2)10-17(25-20(29)16(24)12-28)21(30)26-18(11-15-8-6-5-7-9-15)22(31)27-19(14(3)4)23(32)33/h5-9,13-14,16-19,28H,10-12,24H2,1-4H3,(H,25,29)(H,26,30)(H,27,31)(H,32,33)
CTJLNNSBJVNWTF-UHFFFAOYSA-N
CSID:16699988, http://www.chemspider.com/Chemical-Structure.16699988.html (accessed 23:40, Jul 5, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 809.10 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-024 (Modified Grain method) Subcooled liquid VP: 2.52E-020 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): 66.81 log Kow used: 1.47 (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 : 1.98E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.502E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -24.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7248 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5061 (weeks-months) Biowin4 (Primary Survey Model) : 4.2884 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1326 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0129 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): 3.36E-018 Pa (2.52E-020 mm Hg) Log Koa (Koawin est ): 25.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+011 Octanol/air (Koa) model: 8.95E+012 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 = 107.9751 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.189 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 : 2825 Log Koc: 3.451 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: 1.47 (estimated) Volatilization from Water: Henry LC: 1.98E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.373E+022 hours (2.656E+021 days) Half-Life from Model Lake : 6.953E+023 hours (2.897E+022 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.57e-005 2.38 1000 Water 33.5 900 1000 Soil 66.4 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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