Try beta.chemspider
Methyl 2-({[(4-allyl-5-{[(2-fluorobenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
COC(=O)c1ccccc1NC(=O)CSc2nnc(n2CC=C)CNC(=O)c3ccccc3F
InChI=1S/C23H22FN5O4S/c1-3-12-29-19(13-25-21(31)15-8-4-6-10-17(15)24)27-28-23(29)34-14-20(30)26-18-11-7-5-9-16(18)22(32)33-2/h3-11H,1,12-14H2,2H3,(H,25,31)(H,26,30)
AJWKEJBCZOJCFX-UHFFFAOYSA-N
CSID:2232309, http://www.chemspider.com/Chemical-Structure.2232309.html (accessed 10:37, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.16 (Adapted Stein & Brown method) Melting Pt (deg C): 310.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-017 (Modified Grain method) Subcooled liquid VP: 9.48E-014 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): 0.5339 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.126E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -17.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3018 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7555 (months ) Biowin4 (Primary Survey Model) : 3.8034 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0159 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1468 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): 1.26E-011 Pa (9.48E-014 mm Hg) Log Koa (Koawin est ): 21.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E+005 Octanol/air (Koa) model: 4.07E+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 = 48.5605 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.643 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1.39E+005 Log Koc: 5.143 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.215 (BCF = 164) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 9.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.418E+016 hours (5.908E+014 days) Half-Life from Model Lake : 1.547E+017 hours (6.445E+015 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 9.74e-006 4.3 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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