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N-[2-(Acetylsulfanyl)-3-methylbenzoyl]-N-cyclopentylglycine
Cc1cccc(c1SC(=O)C)C(=O)N(CC(=O)O)C2CCCC2
InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21)
SGVJNRCFDZISGX-UHFFFAOYSA-N
CSID:15053661, http://www.chemspider.com/Chemical-Structure.15053661.html (accessed 01:37, Apr 26, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.71 (Adapted Stein & Brown method) Melting Pt (deg C): 212.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-010 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 54.55 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 428.03 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 : 5.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.136E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -12.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9254 Biowin2 (Non-Linear Model) : 0.8963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months) Biowin4 (Primary Survey Model) : 3.8863 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2293 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6973 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): 3.51E-006 Pa (2.63E-008 mm Hg) Log Koa (Koawin est ): 15.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.856 Octanol/air (Koa) model: 351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3206 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.89 Log Koc: 1.320 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: 2.51 (estimated) Volatilization from Water: Henry LC: 5.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.936E+011 hours (8.065E+009 days) Half-Life from Model Lake : 2.111E+012 hours (8.798E+010 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 2.21e-006 7.94 1000 Water 15.9 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.65e+003 hr
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