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2-({2-[(4-Chlorophenyl)sulfanyl]phenyl}amino)-2-oxoethyl 2-chloro-5-nitrobenzoate
c1ccc(c(c1)NC(=O)COC(=O)c2cc(ccc2Cl)[N+](=O)[O-])Sc3ccc(cc3)Cl
InChI=1S/C21H14Cl2N2O5S/c22-13-5-8-15(9-6-13)31-19-4-2-1-3-18(19)24-20(26)12-30-21(27)16-11-14(25(28)29)7-10-17(16)23/h1-11H,12H2,(H,24,26)
ABGULMCQOUZPCY-UHFFFAOYSA-N
CSID:1811459, http://www.chemspider.com/Chemical-Structure.1811459.html (accessed 22:54, Jun 3, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.35 (Adapted Stein & Brown method) Melting Pt (deg C): 277.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 7.27E-012 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): 0.009277 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.124E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -13.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2348 Biowin2 (Non-Linear Model) : 0.0282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6476 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1544 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2730 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6023 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): 9.69E-010 Pa (7.27E-012 mm Hg) Log Koa (Koawin est ): 19.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 6.35E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4722 E-12 cm3/molecule-sec Half-Life = 0.858 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.291 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.541E+004 Log Koc: 4.980 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.324E+000 L/mol-sec Kb Half-Life at pH 8: 2.414 days Kb Half-Life at pH 7: 24.137 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.486 (BCF = 3061) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.92E+012 hours (2.05E+011 days) Half-Life from Model Lake : 5.367E+013 hours (2.236E+012 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 7.82e-005 20.6 1000 Water 2.08 4.32e+003 1000 Soil 72.4 8.64e+003 1000 Sediment 25.5 3.89e+004 0 Persistence Time: 1.09e+004 hr
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