Try beta.chemspider
- 1 of 2 defined stereocentres
(3S)-3-({2-[3-{[(4-Methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxo-1(2H)-pyrazinyl]butanoyl}amino)-4-oxopentanoic acid
O=C(O)C[C@@H](C(=O)C)NC(=O)C(N\1C(=O)C(=N/C=C/1)\NCc2nonc2C)CC
InChI=1S/C17H22N6O6/c1-4-13(16(27)20-11(10(3)24)7-14(25)26)23-6-5-18-15(17(23)28)19-8-12-9(2)21-29-22-12/h5-6,11,13H,4,7-8H2,1-3H3,(H,18,19)(H,20,27)(H,25,26)/t11-,13?/m0/s1
CERVFGSLHAZLNZ-AMGKYWFPSA-N
CSID:8106785, http://www.chemspider.com/Chemical-Structure.8106785.html (accessed 01:08, Apr 27, 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) = -0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.87 (Adapted Stein & Brown method) Melting Pt (deg C): 282.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-015 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 818.8 log Kow used: -0.91 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.324E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.91 (KowWin est) Log Kaw used: -20.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1086 Biowin2 (Non-Linear Model) : 0.9673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4599 (weeks-months) Biowin4 (Primary Survey Model) : 3.9671 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0517 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4698 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): 4.81E-010 Pa (3.61E-012 mm Hg) Log Koa (Koawin est ): 19.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+003 Octanol/air (Koa) model: 4.92E+006 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 = 138.4652 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.927 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 52.66 Log Koc: 1.721 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: -0.91 (estimated) Volatilization from Water: Henry LC: 1.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.869E+018 hours (3.279E+017 days) Half-Life from Model Lake : 8.584E+019 hours (3.577E+018 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 1.05e-009 1.83 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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