Try beta.chemspider
3-Cyclopropyl-1-[(4-iodophenyl)sulfonyl]-1H-pyrazole
c1cc(ccc1S(=O)(=O)n2ccc(n2)C3CC3)I
InChI=1S/C12H11IN2O2S/c13-10-3-5-11(6-4-10)18(16,17)15-8-7-12(14-15)9-1-2-9/h3-9H,1-2H2
VJGXRYWNIICNNV-UHFFFAOYSA-N
CSID:3419160, http://www.chemspider.com/Chemical-Structure.3419160.html (accessed 02:58, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.72 (Adapted Stein & Brown method) Melting Pt (deg C): 182.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-008 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 2.131 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.261E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -8.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1346 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2525 (weeks-months) Biowin4 (Primary Survey Model) : 3.1123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7061 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0579 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): 0.000156 Pa (1.17E-006 mm Hg) Log Koa (Koawin est ): 11.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0192 Octanol/air (Koa) model: 0.218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.41 Mackay model : 0.606 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7988 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2068 Log Koc: 3.316 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 = 2.290 (BCF = 195.1) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 2.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.419E+006 hours (2.258E+005 days) Half-Life from Model Lake : 5.912E+007 hours (2.463E+006 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00286 2.99 1000 Water 11.2 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2 8.1e+003 0 Persistence Time: 1.85e+003 hr
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