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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(5-ethyl-2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CCc1ccc(s1)c2cc(n3c(n2)cc(n3)C(=O)Nc4ccc5c(c4)OCCO5)C(F)(F)F
InChI=1S/C22H17F3N4O3S/c1-2-13-4-6-18(33-13)14-10-19(22(23,24)25)29-20(27-14)11-15(28-29)21(30)26-12-3-5-16-17(9-12)32-8-7-31-16/h3-6,9-11H,2,7-8H2,1H3,(H,26,30)
DVTWDFCCDYJAJB-UHFFFAOYSA-N
CSID:12530742, http://www.chemspider.com/Chemical-Structure.12530742.html (accessed 10:36, Jul 7, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.56 (Adapted Stein & Brown method) Melting Pt (deg C): 274.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-014 (Modified Grain method) Subcooled liquid VP: 9.72E-012 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): 0.01362 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.838E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -16.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5299 Biowin2 (Non-Linear Model) : 0.1634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3924 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1799 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0885 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4852 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): 1.3E-009 Pa (9.72E-012 mm Hg) Log Koa (Koawin est ): 21.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+003 Octanol/air (Koa) model: 1.84E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.0743 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6889 Log Koc: 3.838 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 = 3.704 (BCF = 5053) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 1.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.458E+014 hours (3.107E+013 days) Half-Life from Model Lake : 8.136E+015 hours (3.39E+014 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 3.45e-007 1.62 1000 Water 1.58 4.32e+003 1000 Soil 65.8 8.64e+003 1000 Sediment 32.6 3.89e+004 0 Persistence Time: 1.2e+004 hr
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