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N-(2-Bromo-4,6-difluorophenyl)-N'-(3-pyridinylmethyl)ethanediamide
c1cc(cnc1)CNC(=O)C(=O)Nc2c(cc(cc2Br)F)F
InChI=1S/C14H10BrF2N3O2/c15-10-4-9(16)5-11(17)12(10)20-14(22)13(21)19-7-8-2-1-3-18-6-8/h1-6H,7H2,(H,19,21)(H,20,22)
FIEYLZMYJYDARZ-UHFFFAOYSA-N
CSID:2259149, http://www.chemspider.com/Chemical-Structure.2259149.html (accessed 23:26, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.73 (Adapted Stein & Brown method) Melting Pt (deg C): 226.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-011 (Modified Grain method) Subcooled liquid VP: 5.11E-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): 1530 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.368e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.136E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8933 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1087 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0258 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2385 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): 6.81E-007 Pa (5.11E-009 mm Hg) Log Koa (Koawin est ): 15.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.4 Octanol/air (Koa) model: 665 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 = 13.4041 E-12 cm3/molecule-sec Half-Life = 0.798 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 774.3 Log Koc: 2.889 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 = 0.909 (BCF = 8.115) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.015E+012 hours (4.228E+010 days) Half-Life from Model Lake : 1.107E+013 hours (4.613E+011 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 1.21e-006 19.2 1000 Water 20.9 4.32e+003 1000 Soil 79 8.64e+003 1000 Sediment 0.0955 3.89e+004 0 Persistence Time: 3.26e+003 hr
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