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2-Methyl-2-propanyl [1-{[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl](propyl)amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate
CCCC/N=C(/C(c1ccccc1C)N(CCC)C(=O)C(CCSC)/N=C(\O)/OC(C)(C)C)\O
InChI=1S/C26H43N3O4S/c1-8-10-16-27-23(30)22(20-14-12-11-13-19(20)3)29(17-9-2)24(31)21(15-18-34-7)28-25(32)33-26(4,5)6/h11-14,21-22H,8-10,15-18H2,1-7H3,(H,27,30)(H,28,32)
QSRIBHGEWSLZCK-UHFFFAOYSA-N
CSID:16518970, http://www.chemspider.com/Chemical-Structure.16518970.html (accessed 04:16, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.25 (Adapted Stein & Brown method) Melting Pt (deg C): 271.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-017 (Modified Grain method) Subcooled liquid VP: 5.29E-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): 0.009338 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.235E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -16.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7018 Biowin2 (Non-Linear Model) : 0.3514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0653 (months ) Biowin4 (Primary Survey Model) : 3.3880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2001 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5655 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): 7.05E-013 Pa (5.29E-015 mm Hg) Log Koa (Koawin est ): 21.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+006 Octanol/air (Koa) model: 2.25E+009 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 = 81.0906 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.583 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 : 6238 Log Koc: 3.795 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 = 2.741 (BCF = 550.3) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.286E+014 hours (3.453E+013 days) Half-Life from Model Lake : 9.039E+015 hours (3.766E+014 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.00136 3.17 1000 Water 3.07 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 42.7 1.3e+004 0 Persistence Time: 4.75e+003 hr
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