Try beta.chemspider
Methyl N-{(2,3-dimethylphenyl)[ethyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanyl)amino]acetyl}glycinate
CCN(C(c1cccc(c1C)C)/C(=N/CC(=O)OC)/O)C(=O)C(C)/N=C(\O)/OC(C)(C)C
InChI=1S/C23H35N3O6/c1-9-26(21(29)16(4)25-22(30)32-23(5,6)7)19(20(28)24-13-18(27)31-8)17-12-10-11-14(2)15(17)3/h10-12,16,19H,9,13H2,1-8H3,(H,24,28)(H,25,30)
PMQMZTQGTWIDEA-UHFFFAOYSA-N
CSID:16500352, http://www.chemspider.com/Chemical-Structure.16500352.html (accessed 18:49, Apr 24, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.34 (Adapted Stein & Brown method) Melting Pt (deg C): 251.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-016 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 2.223 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 464.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.142E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -16.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8433 Biowin2 (Non-Linear Model) : 0.9441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9299 (months ) Biowin4 (Primary Survey Model) : 3.3430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0612 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4822 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): 1.67E-011 Pa (1.25E-013 mm Hg) Log Koa (Koawin est ): 19.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+005 Octanol/air (Koa) model: 6.56E+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 = 68.4985 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.874 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 : 67.65 Log Koc: 1.830 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.851 (BCF = 70.93) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.638E+014 hours (2.766E+013 days) Half-Life from Model Lake : 7.242E+015 hours (3.017E+014 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.00011 3.75 1000 Water 9.62 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.78e+003 hr
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