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2-({7-[(2-Chlorophenyl)sulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)ethyl acetate
CC(=O)OCCNc1cc(c2c(c1[N+](=O)[O-])non2)Sc3ccccc3Cl
InChI=1S/C16H13ClN4O5S/c1-9(22)25-7-6-18-11-8-13(27-12-5-3-2-4-10(12)17)14-15(20-26-19-14)16(11)21(23)24/h2-5,8,18H,6-7H2,1H3
VGELYKBQGUNSLN-UHFFFAOYSA-N
CSID:13128624, http://www.chemspider.com/Chemical-Structure.13128624.html (accessed 06:03, Jun 1, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.18 (Adapted Stein & Brown method) Melting Pt (deg C): 228.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 3.71E-009 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): 0.1773 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.312E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -12.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0059 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9248 (months ) Biowin4 (Primary Survey Model) : 3.1048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3591 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3910 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): 4.95E-007 Pa (3.71E-009 mm Hg) Log Koa (Koawin est ): 17.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06 Octanol/air (Koa) model: 2.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4388 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.087E+004 Log Koc: 4.490 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.601E-001 L/mol-sec Kb Half-Life at pH 8: 50.094 days Kb Half-Life at pH 7: 1.371 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.071 (BCF = 1178) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.005E+010 hours (2.919E+009 days) Half-Life from Model Lake : 7.642E+011 hours (3.184E+010 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 2.47e-005 9.36 1000 Water 6.53 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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