Try beta.chemspider
Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate
CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)OC
InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3
RQNAOIQEGPVYTC-UHFFFAOYSA-N
CSID:9886512, http://www.chemspider.com/Chemical-Structure.9886512.html (accessed 23:06, May 9, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.04 (Adapted Stein & Brown method) Melting Pt (deg C): 264.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-014 (Modified Grain method) Subcooled liquid VP: 3.79E-011 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): 0.2528 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.047E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -17.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8056 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0182 (months ) Biowin4 (Primary Survey Model) : 3.5527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0282 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7344 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): 5.05E-009 Pa (3.79E-011 mm Hg) Log Koa (Koawin est ): 21.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 594 Octanol/air (Koa) model: 1.14E+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 = 61.2645 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.095 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 : 1523 Log Koc: 3.183 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.425 (BCF = 266.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 6.06E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.018E+016 hours (8.41E+014 days) Half-Life from Model Lake : 2.202E+017 hours (9.174E+015 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 1.2e-008 4.19 1000 Water 8.41 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight