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2-[(4-Chloro-3-nitrophenyl)amino]-2-oxoethyl 2-thiophenecarboxylate
c1cc(sc1)C(=O)OCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl
InChI=1S/C13H9ClN2O5S/c14-9-4-3-8(6-10(9)16(19)20)15-12(17)7-21-13(18)11-2-1-5-22-11/h1-6H,7H2,(H,15,17)
VFWNECMBXXBVRE-UHFFFAOYSA-N
CSID:1759234, http://www.chemspider.com/Chemical-Structure.1759234.html (accessed 01:55, Jul 4, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.97 (Adapted Stein & Brown method) Melting Pt (deg C): 216.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-008 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): 2.437 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.907E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -11.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4822 Biowin2 (Non-Linear Model) : 0.6027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1560 (months ) Biowin4 (Primary Survey Model) : 3.5168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0861 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7229 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 15.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 731 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5183 E-12 cm3/molecule-sec Half-Life = 2.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 458.5 Log Koc: 2.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.069 (BCF = 117.2) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 3.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.305E+010 hours (1.377E+009 days) Half-Life from Model Lake : 3.606E+011 hours (1.502E+010 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 1.16e-005 56.8 1000 Water 9.03 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1 1.3e+004 0 Persistence Time: 2.85e+003 hr
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