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N-[(Benzyloxy)carbonyl]glycyl-N-(4-nitrophenyl)prolinamide
c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C21H22N4O6/c26-19(13-22-21(28)31-14-15-5-2-1-3-6-15)24-12-4-7-18(24)20(27)23-16-8-10-17(11-9-16)25(29)30/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,28)(H,23,27)
UTXSFKPOIVELPQ-UHFFFAOYSA-N
CSID:3108822, http://www.chemspider.com/Chemical-Structure.3108822.html (accessed 09:12, May 19, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.63 (Adapted Stein & Brown method) Melting Pt (deg C): 275.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-014 (Modified Grain method) Subcooled liquid VP: 9.68E-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): 18.63 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 181.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.120E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -16.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8674 Biowin2 (Non-Linear Model) : 0.9331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9541 (months ) Biowin4 (Primary Survey Model) : 3.7335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3950 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4564 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): 1.29E-009 Pa (9.68E-012 mm Hg) Log Koa (Koawin est ): 18.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+003 Octanol/air (Koa) model: 6.43E+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 = 45.3162 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.832 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 : 1.368E+004 Log Koc: 4.136 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.611E-003 L/mol-sec Kb Half-Life at pH 8: 6.083 years Kb Half-Life at pH 7: 60.826 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.798 (BCF = 6.279) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 8.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.453E+015 hours (6.055E+013 days) Half-Life from Model Lake : 1.585E+016 hours (6.605E+014 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 1.1e-006 5.66 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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