Try beta.chemspider
[6-(2,5-Dimethylbenzyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl][4-(4-fluorophenyl)-1-piperazinyl]methanone
Cc1ccc(c(c1)Cc2c(nc3c(cnn3c2C)C(=O)N4CCN(CC4)c5ccc(cc5)F)C)C
InChI=1S/C28H30FN5O/c1-18-5-6-19(2)22(15-18)16-25-20(3)31-27-26(17-30-34(27)21(25)4)28(35)33-13-11-32(12-14-33)24-9-7-23(29)8-10-24/h5-10,15,17H,11-14,16H2,1-4H3
YZYRUJHMKDRIFN-UHFFFAOYSA-N
CSID:3326570, http://www.chemspider.com/Chemical-Structure.3326570.html (accessed 22:02, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.33 (Adapted Stein & Brown method) Melting Pt (deg C): 264.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-014 (Modified Grain method) Subcooled liquid VP: 3.96E-011 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): 0.01139 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.170E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -16.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0087 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0668 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7556 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3768 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6590 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 21.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 2.12E+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 = 236.4938 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 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 : 1.442E+005 Log Koc: 5.159 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 = 3.790 (BCF = 6166) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.91E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.657E+014 hours (2.774E+013 days) Half-Life from Model Lake : 7.262E+015 hours (3.026E+014 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 8.6e-008 1.09 1000 Water 1.42 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 35 3.89e+004 0 Persistence Time: 1.24e+004 hr
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