Try beta.chemspider
3-(2,4-Dichlorophenyl)-2,5-dimethyl-7-(4-morpholinyl)pyrazolo[1,5-a]pyrimidine
Cc1cc(n2c(n1)c(c(n2)C)c3ccc(cc3Cl)Cl)N4CCOCC4
InChI=1S/C18H18Cl2N4O/c1-11-9-16(23-5-7-25-8-6-23)24-18(21-11)17(12(2)22-24)14-4-3-13(19)10-15(14)20/h3-4,9-10H,5-8H2,1-2H3
VEYICMVGAGTXTM-UHFFFAOYSA-N
CSID:17481043, http://www.chemspider.com/Chemical-Structure.17481043.html (accessed 02:00, May 16, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.99 (Adapted Stein & Brown method) Melting Pt (deg C): 209.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-010 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 0.4321 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.883E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -11.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2402 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5391 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5379 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2866 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9059 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): 5.19E-006 Pa (3.89E-008 mm Hg) Log Koa (Koawin est ): 16.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.578 Octanol/air (Koa) model: 5.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.7803 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.925 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3832 Log Koc: 3.583 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 = 2.898 (BCF = 790.6) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 5.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.212E+010 hours (9.219E+008 days) Half-Life from Model Lake : 2.414E+011 hours (1.006E+010 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 2.59e-006 0.931 1000 Water 3.38 4.32e+003 1000 Soil 88.9 8.64e+003 1000 Sediment 7.73 3.89e+004 0 Persistence Time: 8.81e+003 hr
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