2-Methyl-2-propanyl (2-{(2-methyl-2-propanyl)[2-oxo-2-(2-pentanylamino)-1-phenylethyl]amino}-2-oxoethyl)carbamate
CCCC(C)/N=C(/C(c1ccccc1)N(C(=O)C/N=C(/O)\OC(C)(C)C)C(C)(C)C)\O
InChI=1S/C24H39N3O4/c1-9-13-17(2)26-21(29)20(18-14-11-10-12-15-18)27(23(3,4)5)19(28)16-25-22(30)31-24(6,7)8/h10-12,14-15,17,20H,9,13,16H2,1-8H3,(H,25,30)(H,26,29)
GPKXHTKFWACUEV-UHFFFAOYSA-N
CSID:16508681, http://www.chemspider.com/Chemical-Structure.16508681.html (accessed 13:48, Mar 28, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.19 (Adapted Stein & Brown method) Melting Pt (deg C): 232.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-015 (Modified Grain method) Subcooled liquid VP: 8.84E-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): 0.09721 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.069E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -14.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5115 Biowin2 (Non-Linear Model) : 0.1087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7845 (months ) Biowin4 (Primary Survey Model) : 3.1256 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1837 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3506 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): 1.18E-010 Pa (8.84E-013 mm Hg) Log Koa (Koawin est ): 19.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E+004 Octanol/air (Koa) model: 4.73E+006 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 = 58.0441 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.211 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 : 695.2 Log Koc: 2.842 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 = 3.167 (BCF = 1469) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.167E+012 hours (3.819E+011 days) Half-Life from Model Lake : 1E+014 hours (4.167E+012 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000784 4.42 1000 Water 6.1 1.44e+003 1000 Soil 74.4 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 3.51e+003 hr
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