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{6-[(Diethylamino)methyl]-2-naphthyl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO
InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
YALNUENQHAQXEA-UHFFFAOYSA-N
CSID:7980752, http://www.chemspider.com/Chemical-Structure.7980752.html (accessed 10:44, Apr 24, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.74 (Adapted Stein & Brown method) Melting Pt (deg C): 278.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-017 (Modified Grain method) Subcooled liquid VP: 6.98E-015 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): 0.8772 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.955E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -17.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4212 Biowin2 (Non-Linear Model) : 0.0149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9662 (months ) Biowin4 (Primary Survey Model) : 3.1452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5997 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3149 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): 9.31E-013 Pa (6.98E-015 mm Hg) Log Koa (Koawin est ): 21.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+006 Octanol/air (Koa) model: 2.7E+008 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 = 206.6533 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 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 : 1.71E+005 Log Koc: 5.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.226E-002 L/mol-sec Kb Half-Life at pH 8: 97.517 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.374 (BCF = 236.5) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.539E+015 hours (2.308E+014 days) Half-Life from Model Lake : 6.043E+016 hours (2.518E+015 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.000254 1.24 1000 Water 8.54 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.5 1.3e+004 0 Persistence Time: 2.91e+003 hr
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