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5-Oxoprolylseryl-N-ethylleucinamide
CCNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC(=O)N1
InChI=1S/C16H28N4O5/c1-4-17-14(23)11(7-9(2)3)19-16(25)12(8-21)20-15(24)10-5-6-13(22)18-10/h9-12,21H,4-8H2,1-3H3,(H,17,23)(H,18,22)(H,19,25)(H,20,24)
KIJMKINONVYUTA-UHFFFAOYSA-N
CSID:2357705, http://www.chemspider.com/Chemical-Structure.2357705.html (accessed 08:55, May 12, 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) = -1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.47 (Adapted Stein & Brown method) Melting Pt (deg C): 309.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-020 (Modified Grain method) Subcooled liquid VP: 5.38E-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): 3689 log Kow used: -1.32 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.411E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.32 (KowWin est) Log Kaw used: -22.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5772 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3546 (weeks-months) Biowin4 (Primary Survey Model) : 4.2847 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3688 Biowin6 (MITI Non-Linear Model): 0.1388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1615 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): 7.17E-015 Pa (5.38E-017 mm Hg) Log Koa (Koawin est ): 20.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18E+008 Octanol/air (Koa) model: 2.14E+008 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 = 75.1015 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.709 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 : 1766 Log Koc: 3.247 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: -1.32 (estimated) Volatilization from Water: Henry LC: 1.34E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.249E+020 hours (3.437E+019 days) Half-Life from Model Lake : 8.999E+021 hours (3.75E+020 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 7.48e-007 3.42 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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