Try beta.chemspider
- 1 of 1 defined stereocentres
2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-L-alaninate
Cc1cc(c(c(c1C)S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC(=O)NCCC(C)C)C)C
InChI=1S/C21H33N3O6S/c1-12(2)8-9-22-21(27)23-18(25)11-30-20(26)17(7)24-31(28,29)19-15(5)13(3)10-14(4)16(19)6/h10,12,17,24H,8-9,11H2,1-7H3,(H2,22,23,25,27)/t17-/m0/s1
UJGHRDDFJKAMRJ-KRWDZBQOSA-N
CSID:10907864, http://www.chemspider.com/Chemical-Structure.10907864.html (accessed 15:02, Jun 3, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.09 (Adapted Stein & Brown method) Melting Pt (deg C): 291.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-015 (Modified Grain method) Subcooled liquid VP: 1.12E-012 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): 0.07345 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.875E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -12.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9235 Biowin2 (Non-Linear Model) : 0.9492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0332 (months ) Biowin4 (Primary Survey Model) : 3.1453 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0773 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0670 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): 1.49E-010 Pa (1.12E-012 mm Hg) Log Koa (Koawin est ): 17.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+004 Octanol/air (Koa) model: 9.79E+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 = 22.5384 E-12 cm3/molecule-sec Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.695 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 : 1.031E+004 Log Koc: 4.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.659 days Kb Half-Life at pH 7: 2.044 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.152 (BCF = 1418) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 6.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+011 hours (8.494E+009 days) Half-Life from Model Lake : 2.224E+012 hours (9.266E+010 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0311 11.4 1000 Water 6.56 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.22e+003 hr
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