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N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-thiophenecarboxamide
c1cc(sc1)C(=O)Nc2ccc3c(c2)C(=O)NC3=O
InChI=1S/C13H8N2O3S/c16-11-8-4-3-7(6-9(8)12(17)15-11)14-13(18)10-2-1-5-19-10/h1-6H,(H,14,18)(H,15,16,17)
QEZZFGMEBCMCIS-UHFFFAOYSA-N
CSID:771200, http://www.chemspider.com/Chemical-Structure.771200.html (accessed 04:11, Jul 9, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.19 (Adapted Stein & Brown method) Melting Pt (deg C): 269.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-014 (Modified Grain method) Subcooled liquid VP: 1.94E-011 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): 490.2 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.894E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -13.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8281 Biowin2 (Non-Linear Model) : 0.8622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5433 (weeks-months) Biowin4 (Primary Survey Model) : 3.6603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0780 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3044 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): 2.59E-009 Pa (1.94E-011 mm Hg) Log Koa (Koawin est ): 15.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+003 Octanol/air (Koa) model: 315 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 = 18.9584 E-12 cm3/molecule-sec Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.770 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 : 204.4 Log Koc: 2.311 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 = 0.705 (BCF = 5.072) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 1.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.667E+011 hours (3.195E+010 days) Half-Life from Model Lake : 8.364E+012 hours (3.485E+011 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.00111 13.5 1000 Water 26.5 900 1000 Soil 73.4 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.33e+003 hr
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