Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3S,5E)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-6-phenyl-5-hexenoic acid
c1ccc(cc1)/C=C/C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c4c2cccc4
InChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/b11-8+/t20-/m0/s1
MLWHGLZHUJARIA-ZBWUASRJSA-N
CSID:4646053, http://www.chemspider.com/Chemical-Structure.4646053.html (accessed 13:23, May 11, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.44 (Adapted Stein & Brown method) Melting Pt (deg C): 253.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.003561 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0044922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.472E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -14.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8790 Biowin2 (Non-Linear Model) : 0.7245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5195 (weeks-months) Biowin4 (Primary Survey Model) : 3.7465 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2150 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3158 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 19.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 2.42E+007 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 = 100.6703 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 108.2703 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.275 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.185 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.06E+006 Log Koc: 6.025 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 = 0.750 (BCF = 5.623) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 2.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.993E+012 hours (2.497E+011 days) Half-Life from Model Lake : 6.538E+013 hours (2.724E+012 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 8.72e-006 1.56 1000 Water 3.58 900 1000 Soil 50.2 1.8e+003 1000 Sediment 46.2 8.1e+003 0 Persistence Time: 3.27e+003 hr
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