Try beta.chemspider
3-(2,4-Dichlorophenyl)-2,5-dimethyl-7-(2-propyl-1-piperidinyl)-1,5-dihydropyrazolo[1,5-a]pyrimidine
Clc4ccc(C1=C(\NN2/C(=C\C(/N=C12)C)N3C(CCC)CCCC3)C)c(Cl)c4
InChI=1S/C22H28Cl2N4/c1-4-7-17-8-5-6-11-27(17)20-12-14(2)25-22-21(15(3)26-28(20)22)18-10-9-16(23)13-19(18)24/h9-10,12-14,17,26H,4-8,11H2,1-3H3
UJRAXDDOQGUCQM-UHFFFAOYSA-N
CSID:8200634, http://www.chemspider.com/Chemical-Structure.8200634.html (accessed 15:53, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.28 (Adapted Stein & Brown method) Melting Pt (deg C): 213.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 0.00468 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.783E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -7.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0222 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6043 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6240 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7463 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9910 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): 3.2E-006 Pa (2.4E-008 mm Hg) Log Koa (Koawin est ): 14.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.937 Octanol/air (Koa) model: 83.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.3825 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.067 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.337500 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.044 Hrs Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.55E+006 Log Koc: 6.744 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 = 4.435 (BCF = 2.723e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 3.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.547E+006 hours (1.478E+005 days) Half-Life from Model Lake : 3.87E+007 hours (1.612E+006 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.002 0.493 1000 Water 0.927 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.06e+004 hr
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