Try beta.chemspider
N,N'-Bis(2,6-difluorophenyl)isophthalamide
c1cc(cc(c1)C(=O)Nc2c(cccc2F)F)C(=O)Nc3c(cccc3F)F
InChI=1S/C20H12F4N2O2/c21-13-6-2-7-14(22)17(13)25-19(27)11-4-1-5-12(10-11)20(28)26-18-15(23)8-3-9-16(18)24/h1-10H,(H,25,27)(H,26,28)
FXBOXCPTZGQCEF-UHFFFAOYSA-N
CSID:17273969, http://www.chemspider.com/Chemical-Structure.17273969.html (accessed 03:57, Jun 3, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.79 (Adapted Stein & Brown method) Melting Pt (deg C): 240.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-012 (Modified Grain method) Subcooled liquid VP: 8.15E-010 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): 76.53 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.544E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -10.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.2570 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6048 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7522 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0382 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2540 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): 1.09E-007 Pa (8.15E-010 mm Hg) Log Koa (Koawin est ): 12.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.6 Octanol/air (Koa) model: 0.673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8212 E-12 cm3/molecule-sec Half-Life = 2.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.562E+004 Log Koc: 4.552 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 = 0.810 (BCF = 6.452) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 8.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.417E+009 hours (5.906E+007 days) Half-Life from Model Lake : 1.546E+010 hours (6.443E+008 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.00651 53.3 1000 Water 24.5 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.89e+003 hr
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