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3-(1H-Indol-3-yl)-N-[3-(1H-tetrazol-1-yl)phenyl]propanamide
O=C(Nc1cccc(c1)n2nnnc2)CCc4c3ccccc3nc4
InChI=1S/C18H16N6O/c25-18(9-8-13-11-19-17-7-2-1-6-16(13)17)21-14-4-3-5-15(10-14)24-12-20-22-23-24/h1-7,10-12,19H,8-9H2,(H,21,25)
KQDGCWSDLZNDFX-UHFFFAOYSA-N
CSID:6021006, http://www.chemspider.com/Chemical-Structure.6021006.html (accessed 16:55, May 23, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.69 (Adapted Stein & Brown method) Melting Pt (deg C): 251.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-013 (Modified Grain method) Subcooled liquid VP: 2.08E-010 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): 375.5 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.374E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -17.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8541 Biowin2 (Non-Linear Model) : 0.8260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3356 (weeks-months) Biowin4 (Primary Survey Model) : 3.5051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0741 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7819 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): 2.77E-008 Pa (2.08E-010 mm Hg) Log Koa (Koawin est ): 19.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 4.75E+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 = 226.1747 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 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 : 3.728E+005 Log Koc: 5.571 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 = 0.493 (BCF = 3.113) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 4.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.383E+016 hours (9.927E+014 days) Half-Life from Model Lake : 2.599E+017 hours (1.083E+016 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 3.66e-009 1.13 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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