Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3,5-dimethoxy-O-methyl-L-tyrosine
COC1=CC(=CC(=C1OC)OC)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI=1S/C27H27NO7/c1-32-23-13-16(14-24(33-2)25(23)34-3)12-22(26(29)30)28-27(31)35-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,13-14,21-22H,12,15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1
ZMYXJFNOVGJURH-QFIPXVFZSA-N
CSID:9060542, http://www.chemspider.com/Chemical-Structure.9060542.html (accessed 19:56, Apr 30, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.02 (Adapted Stein & Brown method) Melting Pt (deg C): 269.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-014 (Modified Grain method) Subcooled liquid VP: 2.08E-011 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): 0.05343 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.080E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -16.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1775 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1378 (months ) Biowin4 (Primary Survey Model) : 3.8323 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0316 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0209 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-009 Pa (2.08E-011 mm Hg) Log Koa (Koawin est ): 20.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+003 Octanol/air (Koa) model: 1E+008 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 = 227.3215 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 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 : 2.85E+005 Log Koc: 5.455 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: 4.16 (estimated) Volatilization from Water: Henry LC: 8.63E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.483E+015 hours (6.177E+013 days) Half-Life from Model Lake : 1.617E+016 hours (6.739E+014 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 3.18e-007 1.13 1000 Water 8.28 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.66 1.3e+004 0 Persistence Time: 2.97e+003 hr
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