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2-[(4-Chlorophenyl)sulfanyl]-N-(2-hydroxy-4-nitrophenyl)acetamide
c1cc(ccc1SCC(=O)Nc2ccc(cc2O)[N+](=O)[O-])Cl
InChI=1S/C14H11ClN2O4S/c15-9-1-4-11(5-2-9)22-8-14(19)16-12-6-3-10(17(20)21)7-13(12)18/h1-7,18H,8H2,(H,16,19)
ANUOLFWEGAWLKV-UHFFFAOYSA-N
CSID:4162849, http://www.chemspider.com/Chemical-Structure.4162849.html (accessed 07:34, Jun 17, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.56 (Adapted Stein & Brown method) Melting Pt (deg C): 227.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-012 (Modified Grain method) Subcooled liquid VP: 4.5E-010 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): 2.114 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.326E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -15.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4248 Biowin2 (Non-Linear Model) : 0.0615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0765 (months ) Biowin4 (Primary Survey Model) : 3.3304 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1793 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9094 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): 6E-008 Pa (4.5E-010 mm Hg) Log Koa (Koawin est ): 19.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50 Octanol/air (Koa) model: 2.07E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.7975 E-12 cm3/molecule-sec Half-Life = 0.991 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9146 Log Koc: 3.961 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 = 2.487 (BCF = 306.8) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.694E+014 hours (1.123E+013 days) Half-Life from Model Lake : 2.939E+015 hours (1.225E+014 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 5.46e-008 23.8 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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