Try beta.chemspider
- Double-bond stereo
(5E)-5-{[1-(2-Fluorophenyl)-1H-pyrrol-2-yl]methylene}-2,4-imidazolidinedione
c1ccc(c(c1)n2cccc2/C=C/3\C(=O)NC(=O)N3)F
InChI=1S/C14H10FN3O2/c15-10-5-1-2-6-12(10)18-7-3-4-9(18)8-11-13(19)17-14(20)16-11/h1-8H,(H2,16,17,19,20)/b11-8+
CXZHHVZQYJEAFU-DHZHZOJOSA-N
CSID:729459, http://www.chemspider.com/Chemical-Structure.729459.html (accessed 02:34, Jul 6, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.53 (Adapted Stein & Brown method) Melting Pt (deg C): 226.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-011 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 132.5 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.078E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -13.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1916 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1928 (months ) Biowin4 (Primary Survey Model) : 3.4698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0137 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0946 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): 6.51E-007 Pa (4.88E-009 mm Hg) Log Koa (Koawin est ): 16.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61 Octanol/air (Koa) model: 3.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.4110 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.023 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7866 Log Koc: 3.896 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 = 1.223 (BCF = 16.7) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 5.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.744E+012 hours (7.265E+010 days) Half-Life from Model Lake : 1.902E+013 hours (7.926E+011 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 8.71e-007 1.77 1000 Water 14.7 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.126 1.3e+004 0 Persistence Time: 2.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight