Try beta.chemspider
4-{[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino}benzoic acid
c1ccc2c(c1)nc(s2)SCC(=O)Nc3ccc(cc3)C(=O)O
InChI=1S/C16H12N2O3S2/c19-14(17-11-7-5-10(6-8-11)15(20)21)9-22-16-18-12-3-1-2-4-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)
ARVQDURBWHSEPA-UHFFFAOYSA-N
CSID:648969, http://www.chemspider.com/Chemical-Structure.648969.html (accessed 22:51, May 16, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.84 (Adapted Stein & Brown method) Melting Pt (deg C): 253.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-013 (Modified Grain method) Subcooled liquid VP: 1.53E-010 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): 8.811 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0246 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 : 1.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.541E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -18.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9706 Biowin2 (Non-Linear Model) : 0.9620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4717 (weeks-months) Biowin4 (Primary Survey Model) : 3.5640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3063 Biowin6 (MITI Non-Linear Model): 0.0632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2037 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): 2.04E-008 Pa (1.53E-010 mm Hg) Log Koa (Koawin est ): 21.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 147 Octanol/air (Koa) model: 7.66E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7106 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1562 Log Koc: 3.194 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: 3.37 (estimated) Volatilization from Water: Henry LC: 1.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.905E+016 hours (2.46E+015 days) Half-Life from Model Lake : 6.442E+017 hours (2.684E+016 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.37e-009 4.61 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.631 8.1e+003 0 Persistence Time: 1.83e+003 hr
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