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Isoleucylvalylalanylserine
CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O)N
InChI=1S/C17H32N4O6/c1-6-9(4)12(18)15(24)21-13(8(2)3)16(25)19-10(5)14(23)20-11(7-22)17(26)27/h8-13,22H,6-7,18H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
WFVYTDOXNVJRIP-UHFFFAOYSA-N
CSID:16655477, http://www.chemspider.com/Chemical-Structure.16655477.html (accessed 13:51, May 9, 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) = -1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 724.94 (Adapted Stein & Brown method) Melting Pt (deg C): 339.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-021 (Modified Grain method) Subcooled liquid VP: 1.46E-017 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): 2012 log Kow used: -1.24 (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 : 2.46E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.755E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.24 (KowWin est) Log Kaw used: -22.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5783 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7271 (weeks-months) Biowin4 (Primary Survey Model) : 4.4619 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1088 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7117 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): 1.95E-015 Pa (1.46E-017 mm Hg) Log Koa (Koawin est ): 21.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+009 Octanol/air (Koa) model: 1.41E+009 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 = 98.6858 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.301 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 : 71.7 Log Koc: 1.856 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: -1.24 (estimated) Volatilization from Water: Henry LC: 2.46E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.691E+021 hours (1.955E+020 days) Half-Life from Model Lake : 5.117E+022 hours (2.132E+021 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 6.23e-007 2.6 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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