2-Methyl-2-propanyl (2-{(2-methyl-2-propanyl)[2-(2-naphthylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)carbamate
CC(C)(C)N(C(c1ccccc1)/C(=N\c2ccc3ccccc3c2)/O)C(=O)C/N=C(/O)\OC(C)(C)C
InChI=1S/C29H35N3O4/c1-28(2,3)32(24(33)19-30-27(35)36-29(4,5)6)25(21-13-8-7-9-14-21)26(34)31-23-17-16-20-12-10-11-15-22(20)18-23/h7-18,25H,19H2,1-6H3,(H,30,35)(H,31,34)
UCRSHKCIRBZEBR-UHFFFAOYSA-N
CSID:16508686, http://www.chemspider.com/Chemical-Structure.16508686.html (accessed 13:30, Apr 18, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.22 (Adapted Stein & Brown method) Melting Pt (deg C): 287.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-019 (Modified Grain method) Subcooled liquid VP: 3.4E-016 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): 0.09691 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.739E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -16.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4848 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6607 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3419 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7456 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): 4.53E-014 Pa (3.4E-016 mm Hg) Log Koa (Koawin est ): 20.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E+007 Octanol/air (Koa) model: 2.33E+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 = 76.4563 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.679 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 : 1.657E+004 Log Koc: 4.219 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 = 2.848 (BCF = 704.7) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.05E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.234E+015 hours (5.141E+013 days) Half-Life from Model Lake : 1.346E+016 hours (5.608E+014 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00663 3.36 1000 Water 3.89 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 7.72 3.89e+004 0 Persistence Time: 7.5e+003 hr
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