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- 1 of 1 defined stereocentres
4-Chloro-N-[(3R)-tetrahydro-3-thiophenyl]benzenesulfonamide
O=S(=O)(N[C@@H]1CCSC1)c2ccc(Cl)cc2
InChI=1S/C10H12ClNO2S2/c11-8-1-3-10(4-2-8)16(13,14)12-9-5-6-15-7-9/h1-4,9,12H,5-7H2/t9-/m1/s1
BCAOQJMWZXYXNE-SECBINFHSA-N
CSID:5303656, http://www.chemspider.com/Chemical-Structure.5303656.html (accessed 11:44, Apr 24, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.60 (Adapted Stein & Brown method) Melting Pt (deg C): 149.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-007 (Modified Grain method) Subcooled liquid VP: 1.33E-005 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): 158.1 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -6.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4329 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3787 (weeks-months) Biowin4 (Primary Survey Model) : 3.2816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0036 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2685 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): 0.00177 Pa (1.33E-005 mm Hg) Log Koa (Koawin est ): 8.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00169 Octanol/air (Koa) model: 0.000242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0576 Mackay model : 0.119 Octanol/air (Koa) model: 0.019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8367 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.032 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4249 Log Koc: 3.628 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 = 1.120 (BCF = 13.18) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 5.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.715E+005 hours (7146 days) Half-Life from Model Lake : 1.871E+006 hours (7.796E+004 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.0457 8.06 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.118 8.1e+003 0 Persistence Time: 1.46e+003 hr
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