Try beta.chemspider
N,N'-[(4-Butoxyphenyl)methylene]bis(2-fluorobenzamide)
CCCCOc1ccc(cc1)C(NC(=O)c2ccccc2F)NC(=O)c3ccccc3F
InChI=1S/C25H24F2N2O3/c1-2-3-16-32-18-14-12-17(13-15-18)23(28-24(30)19-8-4-6-10-21(19)26)29-25(31)20-9-5-7-11-22(20)27/h4-15,23H,2-3,16H2,1H3,(H,28,30)(H,29,31)
JEPRZNOFSATJTC-UHFFFAOYSA-N
CSID:3807312, http://www.chemspider.com/Chemical-Structure.3807312.html (accessed 06:32, Jun 1, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.21 (Adapted Stein & Brown method) Melting Pt (deg C): 272.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-014 (Modified Grain method) Subcooled liquid VP: 1.34E-011 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): 0.06841 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.142E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -9.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4205 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5481 (recalcitrant) Biowin4 (Primary Survey Model) : 3.9991 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1284 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5531 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): 1.79E-009 Pa (1.34E-011 mm Hg) Log Koa (Koawin est ): 15.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+003 Octanol/air (Koa) model: 354 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 = 86.2865 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.488 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 : 3.701E+005 Log Koc: 5.568 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 = 3.277 (BCF = 1892) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 2.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.004E+008 hours (2.085E+007 days) Half-Life from Model Lake : 5.459E+009 hours (2.275E+008 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0182 2.98 1000 Water 3.66 4.32e+003 1000 Soil 71.2 8.64e+003 1000 Sediment 25.2 3.89e+004 0 Persistence Time: 6.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight