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N-Cyclopropyl-5-methyl-2-thiophenesulfonamide
Cc1ccc(s1)S(=O)(=O)NC2CC2
InChI=1S/C8H11NO2S2/c1-6-2-5-8(12-6)13(10,11)9-7-3-4-7/h2,5,7,9H,3-4H2,1H3
NRRLIWMGOFYQAX-UHFFFAOYSA-N
CSID:1676819, http://www.chemspider.com/Chemical-Structure.1676819.html (accessed 04:08, Apr 27, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.43 (Adapted Stein & Brown method) Melting Pt (deg C): 127.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-005 (Modified Grain method) Subcooled liquid VP: 0.000179 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): 696.8 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 964.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.017E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -4.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6988 Biowin2 (Non-Linear Model) : 0.6225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6441 (weeks-months) Biowin4 (Primary Survey Model) : 3.4657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1755 Biowin6 (MITI Non-Linear Model): 0.0543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0729 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): 0.0239 Pa (0.000179 mm Hg) Log Koa (Koawin est ): 6.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 1.39E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00452 Mackay model : 0.00996 Octanol/air (Koa) model: 0.000111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0575 E-12 cm3/molecule-sec Half-Life = 1.766 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 135.8 Log Koc: 2.133 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 = 0.840 (BCF = 6.918) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 4.32E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1999 hours (83.31 days) Half-Life from Model Lake : 2.193E+004 hours (913.9 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 42.4 1000 Water 28.9 900 1000 Soil 69.9 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 917 hr
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