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Ethyl 4-{3-[2-(1H-imidazol-1-yl)ethyl]-4-oxo-3,4-dihydro-1-phthalazinyl}benzoate
CCOC(=O)C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCN4C=CN=C4
InChI=1S/C22H20N4O3/c1-2-29-22(28)17-9-7-16(8-10-17)20-18-5-3-4-6-19(18)21(27)26(24-20)14-13-25-12-11-23-15-25/h3-12,15H,2,13-14H2,1H3
LVEGBCWMXGVFHJ-UHFFFAOYSA-N
CSID:8583392, http://www.chemspider.com/Chemical-Structure.8583392.html (accessed 15:04, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.56 (Adapted Stein & Brown method) Melting Pt (deg C): 257.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-013 (Modified Grain method) Subcooled liquid VP: 9.07E-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): 19.96 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.683E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -12.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7368 Biowin2 (Non-Linear Model) : 0.8281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4810 (weeks-months) Biowin4 (Primary Survey Model) : 3.5163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1394 Biowin6 (MITI Non-Linear Model): 0.0263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0434 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): 1.21E-008 Pa (9.07E-011 mm Hg) Log Koa (Koawin est ): 15.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 248 Octanol/air (Koa) model: 552 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 = 63.8253 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.011 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 : 3.624E+004 Log Koc: 4.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.564E-002 L/mol-sec Kb Half-Life at pH 8: 312.811 days Kb Half-Life at pH 7: 8.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.335 (BCF = 21.65) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 4.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.429E+011 hours (1.012E+010 days) Half-Life from Model Lake : 2.65E+012 hours (1.104E+011 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000656 4.02 1000 Water 14.9 900 1000 Soil 85 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 1.69e+003 hr
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