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N-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl}-2-furamide
COc1ccc(cc1OC)CCN2C(=O)C(NC2=O)(C(F)(F)F)NC(=O)c3ccco3
InChI=1S/C19H18F3N3O6/c1-29-12-6-5-11(10-14(12)30-2)7-8-25-16(27)18(19(20,21)22,24-17(25)28)23-15(26)13-4-3-9-31-13/h3-6,9-10H,7-8H2,1-2H3,(H,23,26)(H,24,28)
JCPPJDLMDWMPSC-UHFFFAOYSA-N
CSID:17486550, http://www.chemspider.com/Chemical-Structure.17486550.html (accessed 18:03, Apr 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.79 (Adapted Stein & Brown method) Melting Pt (deg C): 278.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-014 (Modified Grain method) Subcooled liquid VP: 6.27E-012 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): 39.82 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.458E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -13.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3617 Biowin2 (Non-Linear Model) : 0.0528 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2534 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0743 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0798 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5375 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): 8.36E-010 Pa (6.27E-012 mm Hg) Log Koa (Koawin est ): 15.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+003 Octanol/air (Koa) model: 1.74E+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 = 90.6587 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.416 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6415 Log Koc: 3.807 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 = 0.767 (BCF = 5.854) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.377E+012 hours (1.824E+011 days) Half-Life from Model Lake : 4.775E+013 hours (1.99E+012 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000385 2.83 1000 Water 25.9 4.32e+003 1000 Soil 74 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.77e+003 hr
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