Try beta.chemspider
4-[6-Amino-5-cyano-3-methyl-1-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoic acid
Cc1c2c(n(n1)c3ccc4ccccc4c3)OC(=C(C2c5ccc(cc5)C(=O)O)C#N)N
InChI=1S/C25H18N4O3/c1-14-21-22(16-6-8-17(9-7-16)25(30)31)20(13-26)23(27)32-24(21)29(28-14)19-11-10-15-4-2-3-5-18(15)12-19/h2-12,22H,27H2,1H3,(H,30,31)
OBJNBFASDDRQHQ-UHFFFAOYSA-N
CSID:2226342, http://www.chemspider.com/Chemical-Structure.2226342.html (accessed 16:10, Apr 29, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.77 (Adapted Stein & Brown method) Melting Pt (deg C): 301.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-016 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 0.003366 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.937E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -19.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8517 Biowin2 (Non-Linear Model) : 0.9405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0635 (months ) Biowin4 (Primary Survey Model) : 3.0053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1188 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5977 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): 3.93E-011 Pa (2.95E-013 mm Hg) Log Koa (Koawin est ): 24.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+004 Octanol/air (Koa) model: 1.69E+012 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 = 142.8388 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.899 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 : 2.585E+005 Log Koc: 5.412 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 = 0.750 (BCF = 5.623) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 5.78E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.079E+018 hours (8.664E+016 days) Half-Life from Model Lake : 2.269E+019 hours (9.452E+017 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 1.44e-008 1.8 1000 Water 5.29 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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