2-[7-Fluoro-3-oxo-4-(2-propyn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
FOUWCSDKDDHKQP-UHFFFAOYSA-N
CSID:83443, http://www.chemspider.com/Chemical-Structure.83443.html (accessed 06:55, Mar 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) = 1.34 Log Kow (Exper. database match) = 2.55 Exper. Ref: EPA Pest Fact Sheet (2001) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.02 (Adapted Stein & Brown method) Melting Pt (deg C): 254.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-012 (Modified Grain method) MP (exp database): 202.5 deg C VP (exp database): 2.41E-06 mm Hg at 22 deg C Subcooled liquid VP: 0.000137 mm Hg (22 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 38.74 log Kow used: 2.55 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.78e+004 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.289 mg/L Wat Sol (Exper. database match) = 17800.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-014 atm-m3/mole Group Method: Incomplete Exper Database: 6.29E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.154E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (exp database) Log Kaw used: -8.590 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1109 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8969 (months ) Biowin4 (Primary Survey Model) : 3.6325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1617 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3187 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): 0.0183 Pa (0.000137 mm Hg) Log Koa (Koawin est ): 11.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000164 Octanol/air (Koa) model: 0.0339 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0059 Mackay model : 0.013 Octanol/air (Koa) model: 0.731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7867 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.260 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.306E+004 Log Koc: 4.116 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 = 1.263 (BCF = 18.34) log Kow used: 2.55 (expkow database) Volatilization from Water: Henry LC: 6.29E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.752E+007 hours (7.301E+005 days) Half-Life from Model Lake : 1.911E+008 hours (7.964E+006 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.0571 2.04 1000 Water 19 1.44e+003 1000 Soil 80.8 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 1.48e+003 hr
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