Try beta.chemspider
4-[(4-Chlorophenyl)sulfanyl]-3,5-diphenyl-1H-pyrazole
c1ccc(cc1)c2c(c(n[nH]2)c3ccccc3)Sc4ccc(cc4)Cl
InChI=1S/C21H15ClN2S/c22-17-11-13-18(14-12-17)25-21-19(15-7-3-1-4-8-15)23-24-20(21)16-9-5-2-6-10-16/h1-14H,(H,23,24)
MPHGRUXPYOTUSO-UHFFFAOYSA-N
CSID:1306371, http://www.chemspider.com/Chemical-Structure.1306371.html (accessed 19:53, May 1, 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) = 6.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.00 (Adapted Stein & Brown method) Melting Pt (deg C): 239.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-012 (Modified Grain method) Subcooled liquid VP: 9.62E-010 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): 0.01376 log Kow used: 6.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.617E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.53 (KowWin est) Log Kaw used: -8.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6485 Biowin2 (Non-Linear Model) : 0.3632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2347 (months ) Biowin4 (Primary Survey Model) : 3.1686 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2462 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4658 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): 1.28E-007 Pa (9.62E-010 mm Hg) Log Koa (Koawin est ): 14.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.4450 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.764 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.598E+006 Log Koc: 6.204 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 = 4.327 (BCF = 2.123e+004) log Kow used: 6.53 (estimated) Volatilization from Water: Henry LC: 9.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+007 hours (4.944E+005 days) Half-Life from Model Lake : 1.294E+008 hours (5.393E+006 days) Removal In Wastewater Treatment: Total removal: 93.47 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.70 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 0.0385 5.53 1000 Water 1.81 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 62 1.3e+004 0 Persistence Time: 4.73e+003 hr
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