Try beta.chemspider
3-{2-[(2-Cyanoethyl)(2-fluorophenyl)amino]-2-oxoethyl}-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
c1ccc2c(c1)c(nn(c2=O)CC(=O)N(CCC#N)c3ccccc3F)C(=O)O
InChI=1S/C20H15FN4O4/c21-15-8-3-4-9-16(15)24(11-5-10-22)17(26)12-25-19(27)14-7-2-1-6-13(14)18(23-25)20(28)29/h1-4,6-9H,5,11-12H2,(H,28,29)
QONBMQCAMQEETN-UHFFFAOYSA-N
CSID:1848682, http://www.chemspider.com/Chemical-Structure.1848682.html (accessed 22:52, Jun 10, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.42 (Adapted Stein & Brown method) Melting Pt (deg C): 273.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 274.3 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2265.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.783E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -14.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3396 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1488 (months ) Biowin4 (Primary Survey Model) : 3.8180 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1497 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2305 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 15.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 2.22E+003 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 = 27.1769 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.723 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 : 333.1 Log Koc: 2.523 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 = 0.500 (BCF = 3.162) log Kow used: 0.96 (estimated) Volatilization from Water: Henry LC: 2.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.707E+013 hours (1.961E+012 days) Half-Life from Model Lake : 5.135E+014 hours (2.14E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.09e-005 9.45 1000 Water 43.7 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.28e+003 hr
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