Try beta.chemspider
2-[3-(6-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridine
Cc1cccc(n1)c2c(c[nH]n2)c3ccc4c(n3)cccn4
InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
LBPKYPYHDKKRFS-UHFFFAOYSA-N
CSID:395681, http://www.chemspider.com/Chemical-Structure.395681.html (accessed 07:49, Apr 24, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.71 (Adapted Stein & Brown method) Melting Pt (deg C): 221.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-011 (Modified Grain method) Subcooled liquid VP: 8.68E-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): 248.9 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -15.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5109 Biowin2 (Non-Linear Model) : 0.1060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2752 (weeks-months) Biowin4 (Primary Survey Model) : 3.3459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0607 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2465 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): 1.16E-006 Pa (8.68E-009 mm Hg) Log Koa (Koawin est ): 17.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59 Octanol/air (Koa) model: 1.34E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9674 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.569 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.547E+005 Log Koc: 5.406 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 = 0.893 (BCF = 7.813) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 5.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+014 hours (7.862E+012 days) Half-Life from Model Lake : 2.058E+015 hours (8.576E+013 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 7.41e-009 5.14 1000 Water 21.8 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.0916 8.1e+003 0 Persistence Time: 1.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight