Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-[(3R)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-oxo-1-pyrrolidinyl]-4-methylpentanoic acid
CC(C)C[C@@H](C(=O)O)N1CC[C@H](C1=O)NC(=O)OCC2c3ccccc3-c4c2cccc4
InChI=1S/C25H28N2O5/c1-15(2)13-22(24(29)30)27-12-11-21(23(27)28)26-25(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-22H,11-14H2,1-2H3,(H,26,31)(H,29,30)/t21-,22+/m1/s1
MPIWMZZNSZSFPD-YADHBBJMSA-N
CSID:2036966, http://www.chemspider.com/Chemical-Structure.2036966.html (accessed 18:12, May 16, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.77 (Adapted Stein & Brown method) Melting Pt (deg C): 266.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-014 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 0.08793 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.154E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -13.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9568 Biowin2 (Non-Linear Model) : 0.8496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4234 (weeks-months) Biowin4 (Primary Survey Model) : 3.9341 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2160 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0293 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): 3.8E-009 Pa (2.85E-011 mm Hg) Log Koa (Koawin est ): 16.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 789 Octanol/air (Koa) model: 2.06E+004 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 = 59.3576 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.162 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 : 6.796E+004 Log Koc: 4.832 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: 3.75 (estimated) Volatilization from Water: Henry LC: 1.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.459E+011 hours (3.108E+010 days) Half-Life from Model Lake : 8.137E+012 hours (3.39E+011 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000689 4.32 1000 Water 11.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.48 8.1e+003 0 Persistence Time: 1.86e+003 hr
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