- 1 of 1 defined stereocentres
1-[(2,4,6-Triisopropylphenyl)sulfonyl]-L-tryptophan
CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)n2cc(c3c2cccc3)C[C@@H](C(=O)O)N)C(C)C
InChI=1S/C26H34N2O4S/c1-15(2)18-11-21(16(3)4)25(22(12-18)17(5)6)33(31,32)28-14-19(13-23(27)26(29)30)20-9-7-8-10-24(20)28/h7-12,14-17,23H,13,27H2,1-6H3,(H,29,30)/t23-/m0/s1
FNZFHZLTGGOMNK-QHCPKHFHSA-N
CSID:168974, http://www.chemspider.com/Chemical-Structure.168974.html (accessed 15:38, Mar 28, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.96 (Adapted Stein & Brown method) Melting Pt (deg C): 336.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-017 (Modified Grain method) Subcooled liquid VP: 1.31E-013 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): 0.001454 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00072757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.610E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9687 Biowin2 (Non-Linear Model) : 0.5956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2488 (months ) Biowin4 (Primary Survey Model) : 3.3235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5492 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4770 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): 1.75E-011 Pa (1.31E-013 mm Hg) Log Koa (Koawin est ): 19.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+005 Octanol/air (Koa) model: 4.17E+006 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 = 251.7030 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 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 : 1.03E+006 Log Koc: 6.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 4.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.061E+013 hours (1.275E+012 days) Half-Life from Model Lake : 3.339E+014 hours (1.391E+013 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00317 1.02 1000 Water 8.27 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 7.44 1.3e+004 0 Persistence Time: 2.84e+003 hr
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