Try beta.chemspider
4-Fluoro-N-[2-(2-methylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide
Cc1ccccc1n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)F
InChI=1S/C19H16FN3OS/c1-12-4-2-3-5-17(12)23-18(15-10-25-11-16(15)22-23)21-19(24)13-6-8-14(20)9-7-13/h2-9H,10-11H2,1H3,(H,21,24)
OLNFCYUHLIZIBS-UHFFFAOYSA-N
CSID:2716199, http://www.chemspider.com/Chemical-Structure.2716199.html (accessed 16:16, May 17, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.28 (Adapted Stein & Brown method) Melting Pt (deg C): 229.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-011 (Modified Grain method) Subcooled liquid VP: 3.48E-009 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): 3.015 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.439E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -15.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0341 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8822 (months ) Biowin4 (Primary Survey Model) : 3.4882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1995 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8817 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): 4.64E-007 Pa (3.48E-009 mm Hg) Log Koa (Koawin est ): 19.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47 Octanol/air (Koa) model: 2.52E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5400 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.354E+004 Log Koc: 4.132 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 = 2.268 (BCF = 185.5) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.513E+013 hours (2.714E+012 days) Half-Life from Model Lake : 7.105E+014 hours (2.96E+013 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 3.09e-008 4.8 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight