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2-({4-[Bis(2-methoxyethyl)sulfamoyl]benzoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
COCCN(CCOC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
InChI=1S/C22H29N3O6S2/c1-30-13-11-25(12-14-31-2)33(28,29)16-9-7-15(8-10-16)21(27)24-22-19(20(23)26)17-5-3-4-6-18(17)32-22/h7-10H,3-6,11-14H2,1-2H3,(H2,23,26)(H,24,27)
VZHRTQHKTWDVKI-UHFFFAOYSA-N
CSID:2648548, http://www.chemspider.com/Chemical-Structure.2648548.html (accessed 15:03, Jul 7, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.67 (Adapted Stein & Brown method) Melting Pt (deg C): 322.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-018 (Modified Grain method) Subcooled liquid VP: 1.83E-014 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): 25.19 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.079E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -17.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3465 Biowin2 (Non-Linear Model) : 0.0127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8285 (months ) Biowin4 (Primary Survey Model) : 3.3870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3467 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7347 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): 2.44E-012 Pa (1.83E-014 mm Hg) Log Koa (Koawin est ): 19.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+006 Octanol/air (Koa) model: 8.85E+006 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 = 251.4581 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 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 : 146.1 Log Koc: 2.165 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 = 0.636 (BCF = 4.326) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 3.73E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.494E+016 hours (1.456E+015 days) Half-Life from Model Lake : 3.812E+017 hours (1.588E+016 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 3.9e-005 1.02 1000 Water 29.1 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.66e+003 hr
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