N-[2,2,2-Trichloro-1-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)ethyl]-1-naphthamide
c1ccc2c(c1)cccc2C(=O)NC(C(Cl)(Cl)Cl)N3CC4CC(C3)c5cccc(=O)n5C4
InChI=1S/C24H22Cl3N3O2/c25-24(26,27)23(28-22(32)19-8-3-6-16-5-1-2-7-18(16)19)29-12-15-11-17(14-29)20-9-4-10-21(31)30(20)13-15/h1-10,15,17,23H,11-14H2,(H,28,32)
ZZXJBZBDPBMFFJ-UHFFFAOYSA-N
CSID:2978675, http://www.chemspider.com/Chemical-Structure.2978675.html (accessed 12:17, Apr 19, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.48 (Adapted Stein & Brown method) Melting Pt (deg C): 284.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-015 (Modified Grain method) Subcooled liquid VP: 2.9E-012 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): 0.2434 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -13.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2108 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0196 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3795 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2083 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): 3.87E-010 Pa (2.9E-012 mm Hg) Log Koa (Koawin est ): 17.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+003 Octanol/air (Koa) model: 4.91E+004 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 = 104.7308 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.226 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 1.016E+006 Log Koc: 6.007 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 = 2.480 (BCF = 302.3) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.861E+011 hours (3.276E+010 days) Half-Life from Model Lake : 8.576E+012 hours (3.573E+011 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.00155 1.67 1000 Water 4.15 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 2.5 3.89e+004 0 Persistence Time: 7.66e+003 hr
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