Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
L-gamma-Glutamyl-3-[(1E)-1-propen-1-ylsulfinyl]-L-alanine
O=C(N[C@H](C(=O)O)CS(=O)/C=C/C)CC[C@@H](C(=O)O)N
InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1
LMNDKWXDMBGGAL-DGLWNAOESA-N
CSID:9349335, http://www.chemspider.com/Chemical-Structure.9349335.html (accessed 04:18, 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) = -5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.80 (Adapted Stein & Brown method) Melting Pt (deg C): 320.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-014 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 4.311e+005 log Kow used: -5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Sulfones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.095E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.81 (KowWin est) Log Kaw used: -22.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1111 Biowin2 (Non-Linear Model) : 0.9769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2216 (weeks ) Biowin4 (Primary Survey Model) : 4.4256 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3827 Biowin6 (MITI Non-Linear Model): 0.0926 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3387 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): 1.27E-008 Pa (9.49E-011 mm Hg) Log Koa (Koawin est ): 16.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 237 Octanol/air (Koa) model: 2.42E+004 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 = 182.3601 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 189.9601 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (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 : 69.7 Log Koc: 1.843 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: -5.81 (estimated) Volatilization from Water: Henry LC: 3.85E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.662E+021 hours (1.109E+020 days) Half-Life from Model Lake : 2.904E+022 hours (1.21E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.21e-013 1.37 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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