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2-Methyl-2-propanyl (2-{[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl](2-methyl-2-propanyl)amino}-2-oxoethyl)carbamate
CCCC/N=C(/C(c1ccccc1O)N(C(=O)C/N=C(/O)\OC(C)(C)C)C(C)(C)C)\O
InChI=1S/C23H37N3O5/c1-8-9-14-24-20(29)19(16-12-10-11-13-17(16)27)26(22(2,3)4)18(28)15-25-21(30)31-23(5,6)7/h10-13,19,27H,8-9,14-15H2,1-7H3,(H,24,29)(H,25,30)
HCZDSYCROHNBSL-UHFFFAOYSA-N
CSID:16508695, http://www.chemspider.com/Chemical-Structure.16508695.html (accessed 07:23, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.42 (Adapted Stein & Brown method) Melting Pt (deg C): 253.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-016 (Modified Grain method) Subcooled liquid VP: 9.22E-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): 2.099 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1374.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.164E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -18.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6067 Biowin2 (Non-Linear Model) : 0.2352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1129 (months ) Biowin4 (Primary Survey Model) : 3.4266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0339 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4389 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): 1.23E-011 Pa (9.22E-014 mm Hg) Log Koa (Koawin est ): 22.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+005 Octanol/air (Koa) model: 7.6E+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 = 92.2587 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.391 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 : 709.7 Log Koc: 2.851 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 = 2.476 (BCF = 299) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.04E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.175E+017 hours (4.896E+015 days) Half-Life from Model Lake : 1.282E+018 hours (5.341E+016 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 7.96e-007 2.78 1000 Water 8.33 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.34 1.3e+004 0 Persistence Time: 2.96e+003 hr
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