Try beta.chemspider
4-(Dimethylsulfamoyl)-N,5-dimethyl-2-thiophenecarboxamide
Cc1c(cc(s1)C(=O)NC)S(=O)(=O)N(C)C
InChI=1S/C9H14N2O3S2/c1-6-8(16(13,14)11(3)4)5-7(15-6)9(12)10-2/h5H,1-4H3,(H,10,12)
GKWZJYWWXRLZAE-UHFFFAOYSA-N
CSID:5003108, http://www.chemspider.com/Chemical-Structure.5003108.html (accessed 03:23, Jul 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.94 (Adapted Stein & Brown method) Melting Pt (deg C): 184.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-008 (Modified Grain method) Subcooled liquid VP: 8.72E-007 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): 5895 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.101E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -10.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8875 Biowin2 (Non-Linear Model) : 0.9277 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4904 (weeks-months) Biowin4 (Primary Survey Model) : 3.6061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1092 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4377 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): 0.000116 Pa (8.72E-007 mm Hg) Log Koa (Koawin est ): 10.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0258 Octanol/air (Koa) model: 0.0233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.482 Mackay model : 0.674 Octanol/air (Koa) model: 0.651 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7760 E-12 cm3/molecule-sec Half-Life = 1.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108 Log Koc: 2.033 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: 0.63 (estimated) Volatilization from Water: Henry LC: 1.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.621E+008 hours (3.592E+007 days) Half-Life from Model Lake : 9.405E+009 hours (3.919E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.37e-005 26.3 1000 Water 43.7 900 1000 Soil 56.2 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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