Try beta.chemspider
N-(2,4-Difluorophenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide
c1ccc2c(c1)c(c[nH]2)CC3C(=O)N(C(=O)N3)CC(=O)Nc4ccc(cc4F)F
InChI=1S/C20H16F2N4O3/c21-12-5-6-16(14(22)8-12)24-18(27)10-26-19(28)17(25-20(26)29)7-11-9-23-15-4-2-1-3-13(11)15/h1-6,8-9,17,23H,7,10H2,(H,24,27)(H,25,29)
NBFDZFUWEBIOEU-UHFFFAOYSA-N
CSID:3532983, http://www.chemspider.com/Chemical-Structure.3532983.html (accessed 17:14, May 21, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.78 (Adapted Stein & Brown method) Melting Pt (deg C): 303.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-016 (Modified Grain method) Subcooled liquid VP: 2.45E-013 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): 216.2 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.631E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -17.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7973 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3759 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2397 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5516 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): 3.27E-011 Pa (2.45E-013 mm Hg) Log Koa (Koawin est ): 18.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+004 Octanol/air (Koa) model: 9.98E+005 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 = 214.8111 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 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 : 2.846E+004 Log Koc: 4.454 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 = 0.347 (BCF = 2.224) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 1.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.468E+015 hours (3.528E+014 days) Half-Life from Model Lake : 9.238E+016 hours (3.849E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 8.19e-006 1.19 1000 Water 40.7 4.32e+003 1000 Soil 59.2 8.64e+003 1000 Sediment 0.0991 3.89e+004 0 Persistence Time: 1.92e+003 hr
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