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1-[3,5-Di(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-pyrrolidinyl)ethanone
c1cc(sc1)C2CC(=NN2C(=O)CN3CCCC3)c4cccs4
InChI=1S/C17H19N3OS2/c21-17(12-19-7-1-2-8-19)20-14(16-6-4-10-23-16)11-13(18-20)15-5-3-9-22-15/h3-6,9-10,14H,1-2,7-8,11-12H2
YGEFODJSZYFODN-UHFFFAOYSA-N
CSID:2262327, http://www.chemspider.com/Chemical-Structure.2262327.html (accessed 10:42, Aug 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.88 (Adapted Stein & Brown method) Melting Pt (deg C): 206.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.55E-010 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 3.151 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -10.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3778 Biowin2 (Non-Linear Model) : 0.0160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1809 (months ) Biowin4 (Primary Survey Model) : 3.0613 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2129 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3523 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): 8.32E-006 Pa (6.24E-008 mm Hg) Log Koa (Koawin est ): 14.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.361 Octanol/air (Koa) model: 81.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.7701 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.133E+005 Log Koc: 5.329 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 = 2.294 (BCF = 196.9) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 5.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.913E+009 hours (7.969E+007 days) Half-Life from Model Lake : 2.086E+010 hours (8.693E+008 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 5.43e-005 1.67 1000 Water 8.64 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.9e+003 hr
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