- 1 of 1 defined stereocentres
4-Chloro-N-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]-3-nitro-N-propylbenzenesulfonamide
O=S2(=O)CC[C@@H](N(S(=O)(=O)c1cc([N+]([O-])=O)c(Cl)cc1)CCC)C2
InChI=1S/C13H17ClN2O6S2/c1-2-6-15(10-5-7-23(19,20)9-10)24(21,22)11-3-4-12(14)13(8-11)16(17)18/h3-4,8,10H,2,5-7,9H2,1H3/t10-/m1/s1
DVDCPMUYLCKISM-SNVBAGLBSA-N
CSID:6650282, http://www.chemspider.com/Chemical-Structure.6650282.html (accessed 14:06, Mar 28, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.82 (Adapted Stein & Brown method) Melting Pt (deg C): 222.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-011 (Modified Grain method) Subcooled liquid VP: 8.13E-009 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): 91.74 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.580E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -10.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0711 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9460 (months ) Biowin4 (Primary Survey Model) : 3.0014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4544 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4147 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): 1.08E-006 Pa (8.13E-009 mm Hg) Log Koa (Koawin est ): 11.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77 Octanol/air (Koa) model: 0.195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.94 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8802 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5508 Log Koc: 3.741 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 = 0.340 (BCF = 2.185) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 6.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688E+009 hours (7.033E+007 days) Half-Life from Model Lake : 1.841E+010 hours (7.672E+008 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00107 6.13 1000 Water 37.7 1.44e+003 1000 Soil 62.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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