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diethyl 5-(1,4-dioxo-3H-phthalazin-2-yl)-3-methyl-thiophene-2,4-dicarboxylate
CCOC(=O)c1c(c(sc1n2c(=O)c3ccccc3c(=O)[nH]2)C(=O)OCC)C
InChI=1S/C19H18N2O6S/c1-4-26-18(24)13-10(3)14(19(25)27-5-2)28-17(13)21-16(23)12-9-7-6-8-11(12)15(22)20-21/h6-9H,4-5H2,1-3H3,(H,20,22)
PCYFJBQUNVNISO-UHFFFAOYSA-N
CSID:1000037, http://www.chemspider.com/Chemical-Structure.1000037.html (accessed 18:54, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.49 (Adapted Stein & Brown method) Melting Pt (deg C): 258.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-013 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 26.7 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 738.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.482E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -12.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9590 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5154 (weeks-months) Biowin4 (Primary Survey Model) : 3.6565 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0034 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3191 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): 1.08E-008 Pa (8.08E-011 mm Hg) Log Koa (Koawin est ): 14.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 278 Octanol/air (Koa) model: 153 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 = 15.1437 E-12 cm3/molecule-sec Half-Life = 0.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.476 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 : 89.89 Log Koc: 1.954 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.143 (BCF = 13.91) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 9.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+011 hours (5.071E+009 days) Half-Life from Model Lake : 1.328E+012 hours (5.532E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00159 17 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.6e+003 hr
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