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2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl 4-chloro-3-sulfamoylbenzoate
c1cc(c(cc1C(=O)OCC(=O)NC2(CCCCC2)C#N)S(=O)(=O)N)Cl
InChI=1S/C16H18ClN3O5S/c17-12-5-4-11(8-13(12)26(19,23)24)15(22)25-9-14(21)20-16(10-18)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,20,21)(H2,19,23,24)
XJMFOOJPUZKOKY-UHFFFAOYSA-N
CSID:11129766, http://www.chemspider.com/Chemical-Structure.11129766.html (accessed 12:40, Aug 7, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.21 (Adapted Stein & Brown method) Melting Pt (deg C): 260.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method) Subcooled liquid VP: 6.46E-011 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): 17.08 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4553.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.298E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -15.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8822 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9005 (months ) Biowin4 (Primary Survey Model) : 3.3213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3111 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1568 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): 8.61E-009 Pa (6.46E-011 mm Hg) Log Koa (Koawin est ): 18.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 348 Octanol/air (Koa) model: 3.57E+005 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 = 8.2808 E-12 cm3/molecule-sec Half-Life = 1.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.500 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 : 337.4 Log Koc: 2.528 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.739E+000 L/mol-sec Kb Half-Life at pH 8: 2.929 days Kb Half-Life at pH 7: 29.287 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.41) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 3.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.261E+014 hours (1.359E+013 days) Half-Life from Model Lake : 3.558E+015 hours (1.482E+014 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 5.44e-007 31 1000 Water 17 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 2.22e+003 hr
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