Try beta.chemspider
2-(Benzylsulfanyl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
COc1ccc(cc1)C2=NN(C(C2)c3ccc(cc3)F)C(=O)CSCc4ccccc4
InChI=1S/C25H23FN2O2S/c1-30-22-13-9-19(10-14-22)23-15-24(20-7-11-21(26)12-8-20)28(27-23)25(29)17-31-16-18-5-3-2-4-6-18/h2-14,24H,15-17H2,1H3
SPXQDZVNCZNTRS-UHFFFAOYSA-N
CSID:3726347, http://www.chemspider.com/Chemical-Structure.3726347.html (accessed 04:51, Jul 8, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.99 (Adapted Stein & Brown method) Melting Pt (deg C): 239.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-012 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 0.005264 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.061E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0093 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7959 (months ) Biowin4 (Primary Survey Model) : 3.3163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2570 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1562 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 (9.63E-010 mm Hg) Log Koa (Koawin est ): 18.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 1.27E+006 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 = 71.0263 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.238E+007 Log Koc: 7.093 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 = 4.303 (BCF = 2.011e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.191E+010 hours (3.413E+009 days) Half-Life from Model Lake : 8.936E+011 hours (3.723E+010 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 5.11e-005 3.61 1000 Water 1.59 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 53.4 1.3e+004 0 Persistence Time: 5.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight