Try beta.chemspider
5-(3,4-Dimethoxyphenyl)-1-(methylsulfonyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
COc1ccc(cc1OC)C2CC(=NN2S(=O)(=O)C)c3cccs3
InChI=1S/C16H18N2O4S2/c1-21-14-7-6-11(9-15(14)22-2)13-10-12(16-5-4-8-23-16)17-18(13)24(3,19)20/h4-9,13H,10H2,1-3H3
ZKSNPMGYZLVTRC-UHFFFAOYSA-N
CSID:2225231, http://www.chemspider.com/Chemical-Structure.2225231.html (accessed 18:56, May 21, 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): 489.52 (Adapted Stein & Brown method) Melting Pt (deg C): 207.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-010 (Modified Grain method) Subcooled liquid VP: 5.05E-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): 7.111 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.960E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -8.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8369 Biowin2 (Non-Linear Model) : 0.9090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2731 (weeks-months) Biowin4 (Primary Survey Model) : 3.4733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0729 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2939 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): 6.73E-006 Pa (5.05E-008 mm Hg) Log Koa (Koawin est ): 11.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.446 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9534 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.473E+004 Log Koc: 4.393 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 = 72.6) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+007 hours (5.189E+005 days) Half-Life from Model Lake : 1.359E+008 hours (5.661E+006 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 0.0147 3.09 1000 Water 12.6 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.613 8.1e+003 0 Persistence Time: 1.69e+003 hr
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