Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
Cc1cccc(c1)[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c4c2cccc4
InChI=1S/C25H23NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1
QDIMUVCWIVIKLY-HSZRJFAPSA-N
CSID:2042476, http://www.chemspider.com/Chemical-Structure.2042476.html (accessed 00:45, Jul 9, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.65 (Adapted Stein & Brown method) Melting Pt (deg C): 241.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-012 (Modified Grain method) Subcooled liquid VP: 7.3E-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): 0.02095 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.371E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -14.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8180 Biowin2 (Non-Linear Model) : 0.5286 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4802 (weeks-months) Biowin4 (Primary Survey Model) : 3.7107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1251 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4904 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): 9.73E-008 Pa (7.3E-010 mm Hg) Log Koa (Koawin est ): 19.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.8 Octanol/air (Koa) model: 4.12E+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 = 49.3846 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.599 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 : 2.794E+005 Log Koc: 5.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.091E-006 L/mol-sec Kb Half-Life at pH 8: 3605.720 years Kb Half-Life at pH 7: 3.606E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 2.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.078E+012 hours (2.116E+011 days) Half-Life from Model Lake : 5.54E+013 hours (2.308E+012 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 2.56e-006 5.2 1000 Water 7.1 900 1000 Soil 68 1.8e+003 1000 Sediment 24.9 8.1e+003 0 Persistence Time: 2.42e+003 hr
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