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1-Chloro-4-(methylsulfanyl)-2-nitrobenzene
CSc1ccc(c(c1)[N+](=O)[O-])Cl
InChI=1S/C7H6ClNO2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
UFLRXTNPCRROEB-UHFFFAOYSA-N
CSID:64142, http://www.chemspider.com/Chemical-Structure.64142.html (accessed 11:31, May 11, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.53 (Adapted Stein & Brown method) Melting Pt (deg C): 85.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000504 (Modified Grain method) Subcooled liquid VP: 0.0019 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): 41.93 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-007 atm-m3/mole Group Method: 1.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.221E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -4.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1631 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3730 (weeks-months) Biowin4 (Primary Survey Model) : 3.2802 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0501 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1461 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): 0.253 Pa (0.0019 mm Hg) Log Koa (Koawin est ): 7.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-005 Octanol/air (Koa) model: 1.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000428 Mackay model : 0.000946 Octanol/air (Koa) model: 0.0012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3815 E-12 cm3/molecule-sec Half-Life = 7.742 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 92.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 987.3 Log Koc: 2.994 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 = 1.653 (BCF = 44.99) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 463.1 hours (19.29 days) Half-Life from Model Lake : 5171 hours (215.5 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.95 186 1000 Water 18.4 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.478 8.1e+003 0 Persistence Time: 1.11e+003 hr
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