Try beta.chemspider
- 2 of 2 defined stereocentres
N~2~-[(4-Fluorophenyl)sulfonyl]-N-[(2S)-4-methyl-1-oxo-2-pentanyl]-L-valinamide
CC(C)C[C@@H](C=O)NC(=O)[C@H](C(C)C)NS(=O)(=O)C1=CC=C(C=C1)F
InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
WSJWUIDLGZAXID-HOCLYGCPSA-N
CSID:8061490, http://www.chemspider.com/Chemical-Structure.8061490.html (accessed 09:43, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.04 (Adapted Stein & Brown method) Melting Pt (deg C): 218.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 1.28E-008 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): 175.3 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3454.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.075E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -10.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2550 Biowin2 (Non-Linear Model) : 0.0502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9373 (months ) Biowin4 (Primary Survey Model) : 3.7259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0407 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9466 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): 1.71E-006 Pa (1.28E-008 mm Hg) Log Koa (Koawin est ): 12.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76 Octanol/air (Koa) model: 0.279 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8651 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.949 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4091 Log Koc: 3.612 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 = 0.573 (BCF = 3.741) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 9.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+009 hours (4.899E+007 days) Half-Life from Model Lake : 1.283E+010 hours (5.345E+008 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.000822 3.9 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.59e+003 hr
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