Try beta.chemspider
5-(3,4-Dimethylphenyl)-N-(2-methyl-2-propanyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
Cc1ccc(cc1C)c2cc(n3c(n2)cc(n3)C(=O)NC(C)(C)C)C(F)(F)F
InChI=1S/C20H21F3N4O/c1-11-6-7-13(8-12(11)2)14-9-16(20(21,22)23)27-17(24-14)10-15(26-27)18(28)25-19(3,4)5/h6-10H,1-5H3,(H,25,28)
WDUZLPNUJFOQDE-UHFFFAOYSA-N
CSID:862336, http://www.chemspider.com/Chemical-Structure.862336.html (accessed 14:45, Apr 26, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.43 (Adapted Stein & Brown method) Melting Pt (deg C): 221.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-011 (Modified Grain method) Subcooled liquid VP: 8.82E-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): 0.04132 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.640E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -12.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1768 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4074 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0777 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5254 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): 1.18E-006 Pa (8.82E-009 mm Hg) Log Koa (Koawin est ): 17.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55 Octanol/air (Koa) model: 2.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9498 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.588E+004 Log Koc: 4.201 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 = 3.744 (BCF = 5550) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.322E+010 hours (3.051E+009 days) Half-Life from Model Lake : 7.987E+011 hours (3.328E+010 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 2.62e-006 16.1 1000 Water 1.51 4.32e+003 1000 Soil 64.8 8.64e+003 1000 Sediment 33.7 3.89e+004 0 Persistence Time: 1.22e+004 hr
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