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N-Benzyl-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
c1ccc(cc1)CNC(=O)CSc2nnc(o2)c3ccco3
InChI=1S/C15H13N3O3S/c19-13(16-9-11-5-2-1-3-6-11)10-22-15-18-17-14(21-15)12-7-4-8-20-12/h1-8H,9-10H2,(H,16,19)
VFIQSWHUBBLMQC-UHFFFAOYSA-N
CSID:489193, http://www.chemspider.com/Chemical-Structure.489193.html (accessed 13:11, Apr 25, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.12 (Adapted Stein & Brown method) Melting Pt (deg C): 226.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-011 (Modified Grain method) Subcooled liquid VP: 4.71E-009 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): 771.8 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1210.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.737E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -14.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9357 Biowin2 (Non-Linear Model) : 0.9535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4701 (weeks-months) Biowin4 (Primary Survey Model) : 3.6031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0399 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2584 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): 6.28E-007 Pa (4.71E-009 mm Hg) Log Koa (Koawin est ): 15.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78 Octanol/air (Koa) model: 697 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9966 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.956E+004 Log Koc: 4.471 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 = 0.302 (BCF = 2.006) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 1.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.045E+012 hours (2.519E+011 days) Half-Life from Model Lake : 6.594E+013 hours (2.748E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 5.91e-007 2.73 1000 Water 36.5 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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