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N-[2-(4-Sulfamoylphenyl)ethyl]-N~2~-(2-thienylsulfonyl)glycinamide
c1cc(sc1)S(=O)(=O)NCC(=O)NCCc2ccc(cc2)S(=O)(=O)N
InChI=1S/C14H17N3O5S3/c15-24(19,20)12-5-3-11(4-6-12)7-8-16-13(18)10-17-25(21,22)14-2-1-9-23-14/h1-6,9,17H,7-8,10H2,(H,16,18)(H2,15,19,20)
MGWCMZFUDRMOIL-UHFFFAOYSA-N
CSID:13131233, http://www.chemspider.com/Chemical-Structure.13131233.html (accessed 08:42, Jun 5, 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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.89 (Adapted Stein & Brown method) Melting Pt (deg C): 276.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.44E-012 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): 255.4 log Kow used: -0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.993E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -14.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8203 Biowin2 (Non-Linear Model) : 0.6336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1785 (months ) Biowin4 (Primary Survey Model) : 3.4025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2609 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4696 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): 1.13E-009 Pa (8.44E-012 mm Hg) Log Koa (Koawin est ): 14.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+003 Octanol/air (Koa) model: 107 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 = 20.9470 E-12 cm3/molecule-sec Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.127 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 : 9453 Log Koc: 3.976 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: -0.30 (estimated) Volatilization from Water: Henry LC: 2.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.185E+013 hours (1.744E+012 days) Half-Life from Model Lake : 4.566E+014 hours (1.902E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.7e-005 12.3 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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