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1-[(4-Bromo-3-propoxyphenyl)sulfonyl]-1H-pyrazole
CCCOc1cc(ccc1Br)S(=O)(=O)n2cccn2
InChI=1S/C12H13BrN2O3S/c1-2-8-18-12-9-10(4-5-11(12)13)19(16,17)15-7-3-6-14-15/h3-7,9H,2,8H2,1H3
ZHYAQELJIWLCQS-UHFFFAOYSA-N
CSID:13134789, http://www.chemspider.com/Chemical-Structure.13134789.html (accessed 17:02, Jul 5, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.55 (Adapted Stein & Brown method) Melting Pt (deg C): 178.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-008 (Modified Grain method) Subcooled liquid VP: 1.87E-006 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): 9.567 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.260E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -8.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6048 Biowin2 (Non-Linear Model) : 0.2103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2422 (months ) Biowin4 (Primary Survey Model) : 3.2733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1957 Biowin6 (MITI Non-Linear Model): 0.0467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4139 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 12.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.7618 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 849 Log Koc: 2.929 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 = 1.861 (BCF = 72.58) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 4.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.495E+007 hours (1.04E+006 days) Half-Life from Model Lake : 2.722E+008 hours (1.134E+007 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.000335 5.37 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.537 1.3e+004 0 Persistence Time: 2.79e+003 hr
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