Try beta.chemspider
1-(2,4-Difluorophenyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione
c1cc(ccc1C2CC(=O)N(C3=C2C(=O)CCC3)c4ccc(cc4F)F)[N+](=O)[O-]
InChI=1S/C21H16F2N2O4/c22-13-6-9-17(16(23)10-13)24-18-2-1-3-19(26)21(18)15(11-20(24)27)12-4-7-14(8-5-12)25(28)29/h4-10,15H,1-3,11H2
LNDRLSFRMXXYCU-UHFFFAOYSA-N
CSID:2879039, http://www.chemspider.com/Chemical-Structure.2879039.html (accessed 07:14, Jun 1, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.79 (Adapted Stein & Brown method) Melting Pt (deg C): 231.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 2.51E-009 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): 0.9992 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.869E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -11.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0955 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1838 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2548 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5672 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): 3.35E-007 Pa (2.51E-009 mm Hg) Log Koa (Koawin est ): 15.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96 Octanol/air (Koa) model: 1.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4970 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.528E+004 Log Koc: 4.403 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 = 2.101 (BCF = 126.2) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 2.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.529E+010 hours (1.887E+009 days) Half-Life from Model Lake : 4.941E+011 hours (2.059E+010 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 2.46e-005 1.76 1000 Water 4.53 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.728 3.89e+004 0 Persistence Time: 7.76e+003 hr
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