Try beta.chemspider
- 1 of 1 defined stereocentres
N-Acetyl-S-[2-(4-chlorophenoxy)-2-methylpropanoyl]-L-cysteine
CC(=O)N[C@@H](CSC(=O)C(C)(C)Oc1ccc(cc1)Cl)C(=O)O
InChI=1S/C15H18ClNO5S/c1-9(18)17-12(13(19)20)8-23-14(21)15(2,3)22-11-6-4-10(16)5-7-11/h4-7,12H,8H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
CIZGEASWPCDLRX-LBPRGKRZSA-N
CSID:75689, http://www.chemspider.com/Chemical-Structure.75689.html (accessed 15:30, May 21, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.09 (Adapted Stein & Brown method) Melting Pt (deg C): 224.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-009 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): 259.9 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14069 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 : 1.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.870E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -14.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6246 Biowin2 (Non-Linear Model) : 0.4361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2376 (months ) Biowin4 (Primary Survey Model) : 3.6779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2513 Biowin6 (MITI Non-Linear Model): 0.0302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8638 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 15.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 1.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5091 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.842 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.61 Log Koc: 1.737 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: 1.54 (estimated) Volatilization from Water: Henry LC: 1.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.772E+012 hours (2.822E+011 days) Half-Life from Model Lake : 7.388E+013 hours (3.078E+012 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 3.26e-007 9.68 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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