Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-piperazinecarboxylic acid
CC(C)(C)OC(=O)N1CCN([C@@H](C1)C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)/t21-/m0/s1
QXTDDEUDYKMSQN-NRFANRHFSA-N
CSID:5471953, http://www.chemspider.com/Chemical-Structure.5471953.html (accessed 17:45, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.53 (Adapted Stein & Brown method) Melting Pt (deg C): 241.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-012 (Modified Grain method) Subcooled liquid VP: 6.93E-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): 0.08113 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.290E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6346 Biowin2 (Non-Linear Model) : 0.1300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1834 (months ) Biowin4 (Primary Survey Model) : 3.7457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2940 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6895 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): 9.24E-008 Pa (6.93E-010 mm Hg) Log Koa (Koawin est ): 17.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.5 Octanol/air (Koa) model: 1.73E+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 = 60.8867 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.108 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.455E+004 Log Koc: 4.649 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.153E-015 L/mol-sec Kb Half-Life at pH 8: 2.400E+012 years Kb Half-Life at pH 7: 2.400E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 4.8E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.595E+012 hours (1.081E+011 days) Half-Life from Model Lake : 2.831E+013 hours (1.179E+012 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 4.58e-006 4.22 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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