Try beta.chemspider
N-(2-Chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-quinoxalinamine
Cc1cc(n(n1)c2c(nc3ccccc3n2)Nc4ccccc4Cl)C
InChI=1S/C19H16ClN5/c1-12-11-13(2)25(24-12)19-18(21-15-8-4-3-7-14(15)20)22-16-9-5-6-10-17(16)23-19/h3-11H,1-2H3,(H,21,22)
GWJCQMINNOBSGW-UHFFFAOYSA-N
CSID:786816, http://www.chemspider.com/Chemical-Structure.786816.html (accessed 15:56, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.34 (Adapted Stein & Brown method) Melting Pt (deg C): 214.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-010 (Modified Grain method) Subcooled liquid VP: 2.26E-008 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): 1.222 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.249E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -14.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2742 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9349 (months ) Biowin4 (Primary Survey Model) : 2.9322 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3232 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4464 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): 3.01E-006 Pa (2.26E-008 mm Hg) Log Koa (Koawin est ): 18.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.996 Octanol/air (Koa) model: 1.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.9966 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.279E+004 Log Koc: 4.358 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 = 2.642 (BCF = 438.2) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.761E+012 hours (3.65E+011 days) Half-Life from Model Lake : 9.557E+013 hours (3.982E+012 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 3.18e-008 1.14 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.42 1.3e+004 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight