Try beta.chemspider
2-(Propyl{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)nicotinic acid
CCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4c(cccn4)C(=O)O
InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
DLMNZGAILMQDHA-UHFFFAOYSA-N
CSID:116909, http://www.chemspider.com/Chemical-Structure.116909.html (accessed 18:20, May 16, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.89 (Adapted Stein & Brown method) Melting Pt (deg C): 289.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-015 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.1761 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32598 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 : 1.65E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.543E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -17.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3673 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9021 (months ) Biowin4 (Primary Survey Model) : 2.9508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1283 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4168 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): 2.04E-010 Pa (1.53E-012 mm Hg) Log Koa (Koawin est ): 22.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+004 Octanol/air (Koa) model: 2.64E+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 = 38.2240 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.358 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 : 8.173E+005 Log Koc: 5.912 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: 4.86 (estimated) Volatilization from Water: Henry LC: 1.65E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.224E+015 hours (3.01E+014 days) Half-Life from Model Lake : 7.881E+016 hours (3.284E+015 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 8.24e-007 6.72 1000 Water 6.67 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 3.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight