- Double-bond stereo
N-Benzyl-2-[(1E)-5-fluoro-2-methyl-1-(4-pyridinylmethylene)-1H-inden-3-yl]acetamide
CC\1=C(C2=C(/C1=C/C3=CC=NC=C3)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4
InChI=1S/C25H21FN2O/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,28,29)/b22-13+
NVCAMOJXQVJSOM-LPYMAVHISA-N
CSID:5290121, http://www.chemspider.com/Chemical-Structure.5290121.html (accessed 14:33, Apr 20, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.44 (Adapted Stein & Brown method) Melting Pt (deg C): 237.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.48E-012 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.1172 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.797E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -10.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7482 Biowin2 (Non-Linear Model) : 0.5991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1032 (months ) Biowin4 (Primary Survey Model) : 3.4846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2283 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0864 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 16.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 3.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.2687 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.363 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.646500 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 45.031 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.455E+006 Log Koc: 6.976 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 = 3.369 (BCF = 2339) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 2.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.945E+009 hours (1.644E+008 days) Half-Life from Model Lake : 4.304E+010 hours (1.793E+009 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.000987 0.425 1000 Water 5.23 1.44e+003 1000 Soil 65.8 2.88e+003 1000 Sediment 28.9 1.3e+004 0 Persistence Time: 3.66e+003 hr
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