Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2S,4E)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-4-pentenoic acid
C1=CC=C(C=C1)/C=C/C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/b11-8+/t24-/m0/s1
ZFMHHKMOLFNMMV-DDVUFSRBSA-N
CSID:5370792, http://www.chemspider.com/Chemical-Structure.5370792.html (accessed 04:32, Jul 6, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.84 (Adapted Stein & Brown method) Melting Pt (deg C): 248.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 0.01145 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.227E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -12.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8857 Biowin2 (Non-Linear Model) : 0.7624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5505 (weeks-months) Biowin4 (Primary Survey Model) : 3.7668 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2226 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3418 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): 3.93E-008 Pa (2.95E-010 mm Hg) Log Koa (Koawin est ): 18.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.3 Octanol/air (Koa) model: 5.2E+005 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 = 91.2183 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.8183 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.299 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 : 5.868E+005 Log Koc: 5.768 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: 5.42 (estimated) Volatilization from Water: Henry LC: 3.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.916E+011 hours (1.632E+010 days) Half-Life from Model Lake : 4.272E+012 hours (1.78E+011 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 7.86e-005 1.66 1000 Water 5.89 900 1000 Soil 61.9 1.8e+003 1000 Sediment 32.2 8.1e+003 0 Persistence Time: 2.65e+003 hr
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