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2-Methyl-2-propanyl [1-{[2-(isopropylamino)-2-oxo-1-phenylethyl](propyl)amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate
CCCN(C(c1ccccc1)/C(=N/C(C)C)/O)C(=O)C(CCSC)/N=C(\O)/OC(C)(C)C
InChI=1S/C24H39N3O4S/c1-8-15-27(20(21(28)25-17(2)3)18-12-10-9-11-13-18)22(29)19(14-16-32-7)26-23(30)31-24(4,5)6/h9-13,17,19-20H,8,14-16H2,1-7H3,(H,25,28)(H,26,30)
HYUPJRVNPOYYLS-UHFFFAOYSA-N
CSID:16518938, http://www.chemspider.com/Chemical-Structure.16518938.html (accessed 15:57, May 4, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.05 (Adapted Stein & Brown method) Melting Pt (deg C): 253.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-016 (Modified Grain method) Subcooled liquid VP: 5.19E-014 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): 0.1255 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.300E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -16.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6802 Biowin2 (Non-Linear Model) : 0.3023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9258 (months ) Biowin4 (Primary Survey Model) : 3.2328 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3484 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0766 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): 6.92E-012 Pa (5.19E-014 mm Hg) Log Koa (Koawin est ): 21.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+005 Octanol/air (Koa) model: 2.56E+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 = 77.8516 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.649 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 : 1715 Log Koc: 3.234 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 = 2.884 (BCF = 766.3) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.181E+015 hours (4.92E+013 days) Half-Life from Model Lake : 1.288E+016 hours (5.367E+014 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.000134 3.3 1000 Water 7.29 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 3.18e+003 hr
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