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2-Methyl-2-propanyl {3-methyl-1-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-1-oxo-2-butanyl}carbamate
CC(C)C(C(=O)N(C(c1ccccc1)/C(=N/C(C)(C)C)/O)C(C)(C)C)/N=C(\O)/OC(C)(C)C
InChI=1S/C26H43N3O4/c1-17(2)19(27-23(32)33-26(9,10)11)22(31)29(25(6,7)8)20(18-15-13-12-14-16-18)21(30)28-24(3,4)5/h12-17,19-20H,1-11H3,(H,27,32)(H,28,30)
XTXJAXZZMGLHAD-UHFFFAOYSA-N
CSID:16531479, http://www.chemspider.com/Chemical-Structure.16531479.html (accessed 07:13, Apr 23, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.81 (Adapted Stein & Brown method) Melting Pt (deg C): 236.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-015 (Modified Grain method) Subcooled liquid VP: 6.27E-013 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): 0.01348 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.487E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -14.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3142 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5104 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9317 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3973 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1674 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): 8.36E-011 Pa (6.27E-013 mm Hg) Log Koa (Koawin est ): 19.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+004 Octanol/air (Koa) model: 1.69E+007 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 = 62.2530 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.062 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 : 1404 Log Koc: 3.147 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 = 3.781 (BCF = 6041) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 2.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.353E+012 hours (2.23E+011 days) Half-Life from Model Lake : 5.84E+013 hours (2.433E+012 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.000559 4.12 1000 Water 1.44 4.32e+003 1000 Soil 63.5 8.64e+003 1000 Sediment 35.1 3.89e+004 0 Persistence Time: 1.22e+004 hr
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