2-Methyl-2-propanyl [1-(allyl{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino)-1-oxo-2-propanyl]carbamate
CC(C(=O)N(CC=C)C(c1ccccc1)/C(=N/C(C)(C)C)/O)/N=C(\O)/OC(C)(C)C
InChI=1S/C23H35N3O4/c1-9-15-26(20(28)16(2)24-21(29)30-23(6,7)8)18(17-13-11-10-12-14-17)19(27)25-22(3,4)5/h9-14,16,18H,1,15H2,2-8H3,(H,24,29)(H,25,27)
XNIDNJNZNICTCV-UHFFFAOYSA-N
CSID:16500984, http://www.chemspider.com/Chemical-Structure.16500984.html (accessed 15:56, Apr 19, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.72 (Adapted Stein & Brown method) Melting Pt (deg C): 223.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-014 (Modified Grain method) Subcooled liquid VP: 2.23E-012 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): 0.4207 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.181E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -14.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5191 Biowin2 (Non-Linear Model) : 0.1328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8200 (months ) Biowin4 (Primary Survey Model) : 3.1487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2167 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5436 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): 2.97E-010 Pa (2.23E-012 mm Hg) Log Koa (Koawin est ): 18.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+004 Octanol/air (Koa) model: 1.97E+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 = 84.1758 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.525 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 : 372.3 Log Koc: 2.571 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 = 2.684 (BCF = 482.8) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 7.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.602E+013 hours (6.673E+011 days) Half-Life from Model Lake : 1.747E+014 hours (7.28E+012 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000195 2.69 1000 Water 7.91 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.04 1.3e+004 0 Persistence Time: 3.04e+003 hr
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