Try beta.chemspider
({2-[(6-Methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
COc1ccc2c(c1)sc(n2)NC(=O)CSCC(=O)O
InChI=1S/C12H12N2O4S2/c1-18-7-2-3-8-9(4-7)20-12(13-8)14-10(15)5-19-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
NURQYBNFKXKMLG-UHFFFAOYSA-N
CSID:752656, http://www.chemspider.com/Chemical-Structure.752656.html (accessed 13:06, May 12, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.95 (Adapted Stein & Brown method) Melting Pt (deg C): 230.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-011 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 168 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5560.6 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 : 2.01E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.183E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -19.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0136 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7612 (weeks ) Biowin4 (Primary Survey Model) : 4.0652 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4098 Biowin6 (MITI Non-Linear Model): 0.1290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3191 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): 3.73E-007 Pa (2.8E-009 mm Hg) Log Koa (Koawin est ): 21.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04 Octanol/air (Koa) model: 3.76E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.4384 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 324.8 Log Koc: 2.512 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: 2.10 (estimated) Volatilization from Water: Henry LC: 2.01E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.148E+017 hours (2.145E+016 days) Half-Life from Model Lake : 5.616E+018 hours (2.34E+017 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.85e-011 4.8 1000 Water 21.7 360 1000 Soil 78.2 720 1000 Sediment 0.086 3.24e+003 0 Persistence Time: 720 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight