Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-thienyl)butanoic acid
O=C(O)C[C@H](NC(=O)OCC3c1ccccc1c2ccccc23)Cc4ccsc4
InChI=1S/C23H21NO4S/c25-22(26)12-16(11-15-9-10-29-14-15)24-23(27)28-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,14,16,21H,11-13H2,(H,24,27)(H,25,26)/t16-/m1/s1
LLLVDBJEAPYRRR-MRXNPFEDSA-N
CSID:5373428, http://www.chemspider.com/Chemical-Structure.5373428.html (accessed 22:00, Jun 15, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.38 (Adapted Stein & Brown method) Melting Pt (deg C): 244.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-012 (Modified Grain method) Subcooled liquid VP: 5.19E-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): 0.03057 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.841E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -14.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8151 Biowin2 (Non-Linear Model) : 0.5073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4669 (weeks-months) Biowin4 (Primary Survey Model) : 3.7020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2893 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3439 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): 6.92E-008 Pa (5.19E-010 mm Hg) Log Koa (Koawin est ): 19.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.4 Octanol/air (Koa) model: 3.62E+006 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 = 66.1177 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 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 : 1.69E+005 Log Koc: 5.228 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: 4.96 (estimated) Volatilization from Water: Henry LC: 1.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.827E+012 hours (3.261E+011 days) Half-Life from Model Lake : 8.539E+013 hours (3.558E+012 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 2.61e-006 3.88 1000 Water 8.33 900 1000 Soil 74.2 1.8e+003 1000 Sediment 17.5 8.1e+003 0 Persistence Time: 2.21e+003 hr
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