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4-{[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1-ethylpiperazin-1-ium
CC[NH+]1CCN(CC1)C(=O)c2cnn3c2nc(cc3C(F)F)c4ccc(cc4)OC
InChI=1S/C21H23F2N5O2/c1-3-26-8-10-27(11-9-26)21(29)16-13-24-28-18(19(22)23)12-17(25-20(16)28)14-4-6-15(30-2)7-5-14/h4-7,12-13,19H,3,8-11H2,1-2H3/p+1
ZDAPDSRLQAIRGY-UHFFFAOYSA-O
CSID:3940390, http://www.chemspider.com/Chemical-Structure.3940390.html (accessed 15:20, May 21, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.67 (Adapted Stein & Brown method) Melting Pt (deg C): 230.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 79.29 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1120.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.206E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -17.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6866 Biowin2 (Non-Linear Model) : 0.4566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9140 (months ) Biowin4 (Primary Survey Model) : 3.2429 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0833 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7813 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): 3.8E-007 Pa (2.85E-009 mm Hg) Log Koa (Koawin est ): 18.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89 Octanol/air (Koa) model: 2.43E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1935 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.685 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8817 Log Koc: 3.945 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 = 0.644 (BCF = 4.407) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.39E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.585E+015 hours (3.577E+014 days) Half-Life from Model Lake : 9.366E+016 hours (3.902E+015 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 5.41e-010 3.37 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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