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N~5~-[(Allyloxy)carbonyl]-N~2~-[(9H-fluoren-9-ylmethoxy)carbonyl]ornithine
C=CCOC(=O)NCCCC(C(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3
InChI=1S/C24H26N2O6/c1-2-14-31-23(29)25-13-7-12-21(22(27)28)26-24(30)32-15-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h2-6,8-11,20-21H,1,7,12-15H2,(H,25,29)(H,26,30)(H,27,28)
RXLIOYNXBHZZBI-UHFFFAOYSA-N
CSID:2765013, http://www.chemspider.com/Chemical-Structure.2765013.html (accessed 06:04, Jun 1, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.76 (Adapted Stein & Brown method) Melting Pt (deg C): 243.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-012 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 0.1597 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.923E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -14.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8252 Biowin2 (Non-Linear Model) : 0.5053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4265 (weeks-months) Biowin4 (Primary Survey Model) : 3.9194 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2272 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0784 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): 7.63E-008 Pa (5.72E-010 mm Hg) Log Koa (Koawin est ): 17.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.3 Octanol/air (Koa) model: 2.14E+005 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 = 76.7618 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.598E+004 Log Koc: 4.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.405E-004 L/mol-sec Kb Half-Life at pH 8: 64.500 years Kb Half-Life at pH 7: 645.001 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.498E+012 hours (2.291E+011 days) Half-Life from Model Lake : 5.998E+013 hours (2.499E+012 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 4.09e-006 2.92 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.88e+003 hr
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