Try beta.chemspider
3-[({4-[3-(4,5-Dihydro-1,3-oxazol-2-ylamino)phenyl]-1-piperazinyl}carbonyl)amino]-N-(isopropoxycarbonyl)alanine
O=C(O)C(NC(=O)OC(C)C)CNC(=O)N3CCN(c2cc(NC/1=N/CCO\1)ccc2)CC3
InChI=1S/C21H30N6O6/c1-14(2)33-21(31)25-17(18(28)29)13-23-20(30)27-9-7-26(8-10-27)16-5-3-4-15(12-16)24-19-22-6-11-32-19/h3-5,12,14,17H,6-11,13H2,1-2H3,(H,22,24)(H,23,30)(H,25,31)(H,28,29)
ARZHTFGMUMFOEP-UHFFFAOYSA-N
CSID:8451939, http://www.chemspider.com/Chemical-Structure.8451939.html (accessed 03:43, May 22, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.91 (Adapted Stein & Brown method) Melting Pt (deg C): 280.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-015 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 263.6 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Neutral Organics-acid Ureas(substituted)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.699E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -25.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2406 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1052 (months ) Biowin4 (Primary Survey Model) : 3.3633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6685 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8965 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): 6.51E-010 Pa (4.88E-012 mm Hg) Log Koa (Koawin est ): 26.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E+003 Octanol/air (Koa) model: 1.3E+014 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 = 270.3646 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.484 Min 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 : 264.3 Log Koc: 2.422 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 2.84E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.434E+024 hours (1.847E+023 days) Half-Life from Model Lake : 4.837E+025 hours (2.015E+024 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.14e-015 0.949 1000 Water 45.4 1.44e+003 1000 Soil 54.5 2.88e+003 1000 Sediment 0.0937 1.3e+004 0 Persistence Time: 1.24e+003 hr
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