Try beta.chemspider
- 1 of 1 defined stereocentres
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
InChI=1S/C15H18N4O6S/c1-9-8-14(18-25-9)19-26(23,24)11-4-2-10(3-5-11)17-12(15(21)22)6-7-13(16)20/h2-5,8,12,17H,6-7H2,1H3,(H2,16,20)(H,18,19)(H,21,22)/t12-/m0/s1
BJGMCBVGOYXEBZ-LBPRGKRZSA-N
CSID:152681, http://www.chemspider.com/Chemical-Structure.152681.html (accessed 07:02, Apr 24, 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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.83 (Adapted Stein & Brown method) Melting Pt (deg C): 266.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-014 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 929.3 log Kow used: -0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26264 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 : 8.34E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.687E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -20.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6693 Biowin2 (Non-Linear Model) : 0.3973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4547 (weeks-months) Biowin4 (Primary Survey Model) : 3.7101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1447 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7856 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): 4.03E-009 Pa (3.02E-011 mm Hg) Log Koa (Koawin est ): 19.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 745 Octanol/air (Koa) model: 1.14E+007 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 = 224.6418 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 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 : 537.7 Log Koc: 2.731 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: -0.80 (estimated) Volatilization from Water: Henry LC: 8.34E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+019 hours (5.72E+017 days) Half-Life from Model Lake : 1.498E+020 hours (6.24E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.35e-011 1.14 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight