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2-Methyl-2-propanyl (1-{[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl](cyanomethyl)amino}-1-oxo-2-propanyl)carbamate
CCCC/N=C(/C(c1ccc(c(c1)C)O)N(CC#N)C(=O)C(C)/N=C(\O)/OC(C)(C)C)\O
InChI=1S/C23H34N4O5/c1-7-8-12-25-20(29)19(17-9-10-18(28)15(2)14-17)27(13-11-24)21(30)16(3)26-22(31)32-23(4,5)6/h9-10,14,16,19,28H,7-8,12-13H2,1-6H3,(H,25,29)(H,26,31)
UZPVSIMPONLXMB-UHFFFAOYSA-N
CSID:16500970, http://www.chemspider.com/Chemical-Structure.16500970.html (accessed 17:05, Apr 26, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.57 (Adapted Stein & Brown method) Melting Pt (deg C): 277.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-018 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 5.42 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.415E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -21.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1471 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1435 (months ) Biowin4 (Primary Survey Model) : 3.4305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0808 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3878 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): 2.56E-013 Pa (1.92E-015 mm Hg) Log Koa (Koawin est ): 25.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+007 Octanol/air (Koa) model: 3.94E+012 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 = 87.9633 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.459 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 291.3 Log Koc: 2.464 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 = 1.803 (BCF = 63.53) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 2.71E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.565E+020 hours (1.902E+019 days) Half-Life from Model Lake : 4.98E+021 hours (2.075E+020 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 1.22e-008 2.92 1000 Water 9.77 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.77e+003 hr
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