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(2S)-5-(Carbamoylamino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoate
[O-]C(=O)[C@@H](NC(=O)OCC3c1ccccc1c2c3cccc2)CCCNC(=O)N
InChI=1S/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,28)(H,25,26)(H3,22,23,27)/p-1/t18-/m0/s1
NBMSMZSRTIOFOK-SFHVURJKSA-M
CSID:5378868, http://www.chemspider.com/Chemical-Structure.5378868.html (accessed 06:36, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.56 (Adapted Stein & Brown method) Melting Pt (deg C): 259.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-013 (Modified Grain method) Subcooled liquid VP: 7.13E-011 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): 4.78 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Neutral Organics-acid Ureas(substituted)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.133E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -19.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7652 Biowin2 (Non-Linear Model) : 0.4000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5639 (weeks-months) Biowin4 (Primary Survey Model) : 3.7850 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1296 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1162 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): 9.51E-009 Pa (7.13E-011 mm Hg) Log Koa (Koawin est ): 21.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 316 Octanol/air (Koa) model: 6.21E+008 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 = 41.3726 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.102 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 : 1.272E+004 Log Koc: 4.104 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 9.9E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.179E+018 hours (4.912E+016 days) Half-Life from Model Lake : 1.286E+019 hours (5.359E+017 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 2.09e-010 6.2 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
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