N-(3-Methyl-3-sulfanylbutanoyl)-beta-alanine
CC(C)(CC(=O)NCCC(=O)O)S
InChI=1S/C8H15NO3S/c1-8(2,13)5-6(10)9-4-3-7(11)12/h13H,3-5H2,1-2H3,(H,9,10)(H,11,12)
QMPIELCZGATVNY-UHFFFAOYSA-N
CSID:111617, http://www.chemspider.com/Chemical-Structure.111617.html (accessed 19:29, Mar 28, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.87 (Adapted Stein & Brown method) Melting Pt (deg C): 155.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-007 (Modified Grain method) Subcooled liquid VP: 1.38E-005 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): 2.045e+004 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6138e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.453E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -12.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7487 Biowin2 (Non-Linear Model) : 0.8462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8438 (weeks ) Biowin4 (Primary Survey Model) : 3.9891 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6259 Biowin6 (MITI Non-Linear Model): 0.5858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0396 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00184 Pa (1.38E-005 mm Hg) Log Koa (Koawin est ): 12.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00163 Octanol/air (Koa) model: 0.684 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0556 Mackay model : 0.115 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2880 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.63 Log Koc: 1.026 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: 0.36 (estimated) Volatilization from Water: Henry LC: 2.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.173E+010 hours (1.739E+009 days) Half-Life from Model Lake : 4.553E+011 hours (1.897E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 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 5.01e-007 5.67 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 587 hr
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