- 1 of 1 defined stereocentres
3-{[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy}-5-{[(2S)-1-methoxy-2-propanyl]oxy}-N-(5-methyl-2-pyrazinyl)benzamide
Cc1cnc(cn1)NC(=O)c2cc(cc(c2)O[C@@H](C)COC)Oc3cnc(cn3)C(=O)N4CCC4
InChI=1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31)/t16-/m0/s1
FJEJHJINOKKDCW-INIZCTEOSA-N
CSID:13168348, http://www.chemspider.com/Chemical-Structure.13168348.html (accessed 02:14, Dec 8, 2023)
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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.04 (Adapted Stein & Brown method) Melting Pt (deg C): 296.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-016 (Modified Grain method) Subcooled liquid VP: 6.06E-013 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): 15.44 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.353E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -20.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9112 Biowin2 (Non-Linear Model) : 0.9623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8335 (months ) Biowin4 (Primary Survey Model) : 3.6442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0915 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8997 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): 8.08E-011 Pa (6.06E-013 mm Hg) Log Koa (Koawin est ): 22.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+004 Octanol/air (Koa) model: 4.37E+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 = 65.9272 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.947 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 : 50.9 Log Koc: 1.707 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 = 0.926 (BCF = 8.438) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.77E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.236E+018 hours (3.015E+017 days) Half-Life from Model Lake : 7.894E+019 hours (3.289E+018 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 3.91e-009 3.89 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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