Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5-hexynoic acid
C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3
InChI=1S/C21H19NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,22,25)(H,23,24)/t14-/m0/s1
ALHPEVGGGAQSCG-AWEZNQCLSA-N
CSID:2042426, http://www.chemspider.com/Chemical-Structure.2042426.html (accessed 11:18, Jun 10, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.79 (Adapted Stein & Brown method) Melting Pt (deg C): 214.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-010 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 0.9257 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.833E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -13.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7881 Biowin2 (Non-Linear Model) : 0.5688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6701 (weeks-months) Biowin4 (Primary Survey Model) : 3.8543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0360 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0902 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): 2.77E-006 Pa (2.08E-008 mm Hg) Log Koa (Koawin est ): 17.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08 Octanol/air (Koa) model: 3.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4371 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 2.636E+004 Log Koc: 4.421 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: 3.65 (estimated) Volatilization from Water: Henry LC: 7.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.461E+012 hours (6.088E+010 days) Half-Life from Model Lake : 1.594E+013 hours (6.641E+011 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 3.38e-007 5.19 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight