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3-Methyl-2-(1-naphthyl)-4-penten-2-yl 4-nitrobenzoate
CC(C=C)C(C)(c1cccc2c1cccc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C23H21NO4/c1-4-16(2)23(3,21-11-7-9-17-8-5-6-10-20(17)21)28-22(25)18-12-14-19(15-13-18)24(26)27/h4-16H,1H2,2-3H3
MIUBRVAHRUSCAJ-UHFFFAOYSA-N
CSID:4404560, http://www.chemspider.com/Chemical-Structure.4404560.html (accessed 11:16, Jul 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.17 (Adapted Stein & Brown method) Melting Pt (deg C): 205.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-010 (Modified Grain method) Subcooled liquid VP: 6.5E-008 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): 0.003599 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -6.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2540 Biowin2 (Non-Linear Model) : 0.0777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1280 (months ) Biowin4 (Primary Survey Model) : 3.2732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1219 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1357 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): 8.67E-006 Pa (6.5E-008 mm Hg) Log Koa (Koawin est ): 13.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.346 Octanol/air (Koa) model: 8.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7637 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.141E+005 Log Koc: 5.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.156E-001 L/mol-sec Kb Half-Life at pH 8: 9.835 days Kb Half-Life at pH 7: 98.352 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.431 (BCF = 2.7e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 3.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.417E+005 hours (1.424E+004 days) Half-Life from Model Lake : 3.728E+006 hours (1.553E+005 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.0224 2.92 1000 Water 1.71 1.44e+003 1000 Soil 34.8 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.74e+003 hr
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