Try beta.chemspider
N'-[(5-Phenyl-2H-tetrazol-2-yl)acetyl]-2-quinolinecarbohydrazide
c1ccc(cc1)c2nnn(n2)CC(=O)NNC(=O)c3ccc4ccccc4n3
InChI=1S/C19H15N7O2/c27-17(12-26-24-18(22-25-26)14-7-2-1-3-8-14)21-23-19(28)16-11-10-13-6-4-5-9-15(13)20-16/h1-11H,12H2,(H,21,27)(H,23,28)
VWHPZBFOKDRYHO-UHFFFAOYSA-N
CSID:3977053, http://www.chemspider.com/Chemical-Structure.3977053.html (accessed 07:35, May 11, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.52 (Adapted Stein & Brown method) Melting Pt (deg C): 296.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-016 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 645.4 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.232E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -17.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6979 Biowin2 (Non-Linear Model) : 0.3789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3961 (weeks-months) Biowin4 (Primary Survey Model) : 3.3139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6318 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0305 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): 7.85E-011 Pa (5.89E-013 mm Hg) Log Koa (Koawin est ): 18.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E+004 Octanol/air (Koa) model: 6.93E+005 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 = 25.8360 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.968 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 : 7.755E+005 Log Koc: 5.890 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: 0.98 (estimated) Volatilization from Water: Henry LC: 8.26E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+016 hours (5.707E+014 days) Half-Life from Model Lake : 1.494E+017 hours (6.226E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.58e-006 9.94 1000 Water 40.9 900 1000 Soil 59.1 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight