Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-Acetyl-N~2~-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}-L-glutamine
Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N([C@@H](CCC(=O)N)C(=O)O)C(=O)C
InChI=1S/C17H20N4O7S/c1-10-9-16(19-28-10)20-29(26,27)13-5-3-12(4-6-13)21(11(2)22)14(17(24)25)7-8-15(18)23/h3-6,9,14H,7-8H2,1-2H3,(H2,18,23)(H,19,20)(H,24,25)/t14-/m0/s1
DMSYWUMJYPNFOY-AWEZNQCLSA-N
CSID:152682, http://www.chemspider.com/Chemical-Structure.152682.html (accessed 23:17, Apr 23, 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) = -0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.07 (Adapted Stein & Brown method) Melting Pt (deg C): 292.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-016 (Modified Grain method) Subcooled liquid VP: 9.3E-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): 593.5 log Kow used: -0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.146E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.88 (KowWin est) Log Kaw used: -18.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0931 Biowin2 (Non-Linear Model) : 0.9730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4426 (weeks-months) Biowin4 (Primary Survey Model) : 3.9633 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0150 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1553 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): 1.24E-010 Pa (9.3E-013 mm Hg) Log Koa (Koawin est ): 17.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+004 Octanol/air (Koa) model: 1.98E+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 = 215.4376 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 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 : 427.4 Log Koc: 2.631 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: -0.88 (estimated) Volatilization from Water: Henry LC: 4E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.015E+017 hours (1.256E+016 days) Half-Life from Model Lake : 3.29E+018 hours (1.371E+017 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 1.16e-007 1.19 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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