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3-(4-Chlorophenyl)-7-(4-ethyl-1-piperazinyl)-5-methylpyrazolo[1,5-a]pyrimidine
CCN1CCN(CC1)c2cc(nc3n2ncc3c4ccc(cc4)Cl)C
InChI=1S/C19H22ClN5/c1-3-23-8-10-24(11-9-23)18-12-14(2)22-19-17(13-21-25(18)19)15-4-6-16(20)7-5-15/h4-7,12-13H,3,8-11H2,1-2H3
HLBLZSSGOPDOHF-UHFFFAOYSA-N
CSID:1493714, http://www.chemspider.com/Chemical-Structure.1493714.html (accessed 15:42, May 1, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.73 (Adapted Stein & Brown method) Melting Pt (deg C): 205.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-010 (Modified Grain method) Subcooled liquid VP: 6.29E-008 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): 24.93 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1762.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0399 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6217 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5244 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2906 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1939 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): 8.39E-006 Pa (6.29E-008 mm Hg) Log Koa (Koawin est ): 16.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.358 Octanol/air (Koa) model: 1.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 318.7146 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.163 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.419E+004 Log Koc: 4.534 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 = 2.337 (BCF = 217.1) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 3.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.12E+011 hours (1.3E+010 days) Half-Life from Model Lake : 3.404E+012 hours (1.418E+011 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 1.21e-007 0.805 1000 Water 4.11 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.5 3.89e+004 0 Persistence Time: 8.06e+003 hr
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