Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-4-methylpentanoic acid
O=C(O)[C@@H](CC(C)C)CNC(=O)OCC3c1ccccc1c2c3cccc2
InChI=1S/C22H25NO4/c1-14(2)11-15(21(24)25)12-23-22(26)27-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,14-15,20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t15-/m0/s1
ONRQUNUKPSDFFF-HNNXBMFYSA-N
CSID:9580841, http://www.chemspider.com/Chemical-Structure.9580841.html (accessed 09:34, May 13, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.32 (Adapted Stein & Brown method) Melting Pt (deg C): 215.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-010 (Modified Grain method) Subcooled liquid VP: 2.01E-008 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): 0.06939 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.324E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -12.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7795 Biowin2 (Non-Linear Model) : 0.5051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6302 (weeks-months) Biowin4 (Primary Survey Model) : 3.8283 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1396 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2348 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): 2.68E-006 Pa (2.01E-008 mm Hg) Log Koa (Koawin est ): 17.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12 Octanol/air (Koa) model: 5.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3652 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.847 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.16E+004 Log Koc: 4.619 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: 4.84 (estimated) Volatilization from Water: Henry LC: 8.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+011 hours (5.816E+009 days) Half-Life from Model Lake : 1.523E+012 hours (6.345E+010 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 3.26e-006 7.69 1000 Water 8.86 900 1000 Soil 76.9 1.8e+003 1000 Sediment 14.3 8.1e+003 0 Persistence Time: 2.14e+003 hr
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