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(3-Nitrophenyl)methanesulfonyl chloride
c1cc(cc(c1)N(=O)=O)CS(=O)(=O)Cl
InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
IUYFKLDRPZLAQQ-UHFFFAOYSA-N
CSID:15257861, http://www.chemspider.com/Chemical-Structure.15257861.html (accessed 02:47, Jul 2, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.39 (Adapted Stein & Brown method) Melting Pt (deg C): 125.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method) Subcooled liquid VP: 0.00011 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): 47.09 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4399.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.177E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -6.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3303 Biowin2 (Non-Linear Model) : 0.0549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5088 (weeks-months) Biowin4 (Primary Survey Model) : 3.3994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1993 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2330 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): 0.0147 Pa (0.00011 mm Hg) Log Koa (Koawin est ): 9.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000205 Octanol/air (Koa) model: 0.00027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00733 Mackay model : 0.0161 Octanol/air (Koa) model: 0.0212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7086 E-12 cm3/molecule-sec Half-Life = 1.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.651 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 305.9 Log Koc: 2.486 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 = 1.455 (BCF = 28.49) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 1.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.42E+004 hours (2675 days) Half-Life from Model Lake : 7.005E+005 hours (2.919E+004 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.0991 33.3 1000 Water 14.4 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.213 8.1e+003 0 Persistence Time: 1.63e+003 hr
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