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Ethyl O-benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}tyrosylglycinate
CCOC(=O)CNC(=O)C(Cc1ccc(cc1)OCc2ccccc2)NC(=O)OC(C)(C)C
InChI=1S/C25H32N2O6/c1-5-31-22(28)16-26-23(29)21(27-24(30)33-25(2,3)4)15-18-11-13-20(14-12-18)32-17-19-9-7-6-8-10-19/h6-14,21H,5,15-17H2,1-4H3,(H,26,29)(H,27,30)
KCIGGBZZQKATKS-UHFFFAOYSA-N
CSID:3043706, http://www.chemspider.com/Chemical-Structure.3043706.html (accessed 17:56, Apr 26, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.47 (Adapted Stein & Brown method) Melting Pt (deg C): 244.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-012 (Modified Grain method) Subcooled liquid VP: 4.87E-010 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): 0.3275 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.723E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -11.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1248 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9065 (months ) Biowin4 (Primary Survey Model) : 3.6771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0560 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9181 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): 6.49E-008 Pa (4.87E-010 mm Hg) Log Koa (Koawin est ): 15.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.2 Octanol/air (Koa) model: 1.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.3568 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.964 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 : 8.175E+004 Log Koc: 4.912 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.094E-001 L/mol-sec Kb Half-Life at pH 8: 38.306 days Kb Half-Life at pH 7: 1.049 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.561 (BCF = 363.9) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 6.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+010 hours (7.532E+008 days) Half-Life from Model Lake : 1.972E+011 hours (8.217E+009 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.000934 3.93 1000 Water 8.21 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.29 1.3e+004 0 Persistence Time: 2.97e+003 hr
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