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5-(2-Furyl)-3-phenyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazole
c1ccc(cc1)C2=NN(C(C2)c3ccco3)S(=O)(=O)c4ccccc4
InChI=1S/C19H16N2O3S/c22-25(23,16-10-5-2-6-11-16)21-18(19-12-7-13-24-19)14-17(20-21)15-8-3-1-4-9-15/h1-13,18H,14H2
UTXOWGKZHQPKAV-UHFFFAOYSA-N
CSID:2224971, http://www.chemspider.com/Chemical-Structure.2224971.html (accessed 13:34, Jul 6, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.89 (Adapted Stein & Brown method) Melting Pt (deg C): 207.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-010 (Modified Grain method) Subcooled liquid VP: 5.23E-008 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): 0.6104 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.634E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -6.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8360 Biowin2 (Non-Linear Model) : 0.8324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4644 (weeks-months) Biowin4 (Primary Survey Model) : 3.3491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2195 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0551 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): 6.97E-006 Pa (5.23E-008 mm Hg) Log Koa (Koawin est ): 11.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.43 Octanol/air (Koa) model: 0.0297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9045 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.161E+006 Log Koc: 6.065 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 = 2.899 (BCF = 792.9) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 9.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.164E+005 hours (4851 days) Half-Life from Model Lake : 1.27E+006 hours (5.293E+004 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0693 2.21 1000 Water 13.5 900 1000 Soil 71.6 1.8e+003 1000 Sediment 14.9 8.1e+003 0 Persistence Time: 1.33e+003 hr
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