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2-Methyl-2-propanyl (1-{allyl[2-oxo-2-(pentylamino)-1-phenylethyl]amino}-1-oxo-2-propanyl)carbamate
CCCCC/N=C(/C(c1ccccc1)N(CC=C)C(=O)C(C)/N=C(\O)/OC(C)(C)C)\O
InChI=1S/C24H37N3O4/c1-7-9-13-16-25-21(28)20(19-14-11-10-12-15-19)27(17-8-2)22(29)18(3)26-23(30)31-24(4,5)6/h8,10-12,14-15,18,20H,2,7,9,13,16-17H2,1,3-6H3,(H,25,28)(H,26,30)
ILTXKXYVUJIGJZ-UHFFFAOYSA-N
CSID:16500987, http://www.chemspider.com/Chemical-Structure.16500987.html (accessed 23:33, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.92 (Adapted Stein & Brown method) Melting Pt (deg C): 236.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-015 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 0.1052 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.128E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -14.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8048 Biowin2 (Non-Linear Model) : 0.8163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2995 (weeks-months) Biowin4 (Primary Survey Model) : 3.5510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1292 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2640 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): 5.29E-011 Pa (3.97E-013 mm Hg) Log Koa (Koawin est ): 19.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+004 Octanol/air (Koa) model: 6.05E+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 = 88.9650 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.443 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1059 Log Koc: 3.025 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 = 3.147 (BCF = 1404) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 9.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.226E+013 hours (5.109E+011 days) Half-Life from Model Lake : 1.338E+014 hours (5.573E+012 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00206 2.56 1000 Water 8.23 900 1000 Soil 73 1.8e+003 1000 Sediment 18.8 8.1e+003 0 Persistence Time: 2.21e+003 hr
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