2-Methyl-2-propanyl (1-{[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl](2-methylcyclopropyl)amino}-3-methyl-1-oxo-2-butanyl)carbamate
CCCC/N=C(/C(c1ccc(c(c1)C)O)N(C2CC2C)C(=O)C(C(C)C)/N=C(\O)/OC(C)(C)C)\O
InChI=1S/C27H43N3O5/c1-9-10-13-28-24(32)23(19-11-12-21(31)18(5)14-19)30(20-15-17(20)4)25(33)22(16(2)3)29-26(34)35-27(6,7)8/h11-12,14,16-17,20,22-23,31H,9-10,13,15H2,1-8H3,(H,28,32)(H,29,34)
SDXXJURHVGLUAE-UHFFFAOYSA-N
CSID:16531465, http://www.chemspider.com/Chemical-Structure.16531465.html (accessed 12:43, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.04 (Adapted Stein & Brown method) Melting Pt (deg C): 273.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-018 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.03204 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -18.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8196 Biowin2 (Non-Linear Model) : 0.5873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1306 (months ) Biowin4 (Primary Survey Model) : 3.4335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3354 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7799 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): 4.89E-013 Pa (3.67E-015 mm Hg) Log Koa (Koawin est ): 24.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E+006 Octanol/air (Koa) model: 3.57E+011 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 = 110.4355 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.162 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 : 1621 Log Koc: 3.210 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 = 3.804 (BCF = 6370) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 1.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+017 hours (4.536E+015 days) Half-Life from Model Lake : 1.188E+018 hours (4.949E+016 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 1.52e-005 2.32 1000 Water 2.8 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 4.96e+003 hr
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