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N-[3-(4-Bromo-1H-pyrazol-1-yl)propyl]-2,5-dichlorobenzenesulfonamide
c1cc(c(cc1Cl)S(=O)(=O)NCCCn2cc(cn2)Br)Cl
InChI=1S/C12H12BrCl2N3O2S/c13-9-7-16-18(8-9)5-1-4-17-21(19,20)12-6-10(14)2-3-11(12)15/h2-3,6-8,17H,1,4-5H2
HAOWEDOXLBFQRD-UHFFFAOYSA-N
CSID:12775277, http://www.chemspider.com/Chemical-Structure.12775277.html (accessed 15:31, Jun 16, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.59 (Adapted Stein & Brown method) Melting Pt (deg C): 200.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-007 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): 1.529 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.399E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -7.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0757 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7370 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7675 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1484 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3676 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 11.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 0.0925 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 0.881 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9937 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7737 Log Koc: 3.889 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 = 2.204 (BCF = 159.8) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 3.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.115E+006 hours (1.298E+005 days) Half-Life from Model Lake : 3.398E+007 hours (1.416E+006 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.00593 7.13 1000 Water 4.54 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.4e+003 hr
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