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2-[(3-Nitrobenzoyl)amino]-3-thiophenecarboxylic acid
c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2c(ccs2)C(=O)O
InChI=1S/C12H8N2O5S/c15-10(7-2-1-3-8(6-7)14(18)19)13-11-9(12(16)17)4-5-20-11/h1-6H,(H,13,15)(H,16,17)
VGMJKYSUNHPNGW-UHFFFAOYSA-N
CSID:16806802, http://www.chemspider.com/Chemical-Structure.16806802.html (accessed 18:14, Jul 3, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.33 (Adapted Stein & Brown method) Melting Pt (deg C): 223.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-011 (Modified Grain method) Subcooled liquid VP: 7.44E-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): 70.61 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.077E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -14.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6904 Biowin2 (Non-Linear Model) : 0.8121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4174 (weeks-months) Biowin4 (Primary Survey Model) : 3.5309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2080 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2529 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): 9.92E-007 Pa (7.44E-009 mm Hg) Log Koa (Koawin est ): 16.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: 1.89E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5881 E-12 cm3/molecule-sec Half-Life = 4.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.3 Log Koc: 1.307 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: 2.22 (estimated) Volatilization from Water: Henry LC: 5.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+013 hours (7.914E+011 days) Half-Life from Model Lake : 2.072E+014 hours (8.633E+012 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 8.28e-008 99.2 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 1.53e+003 hr
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