Try beta.chemspider
Ethyl 4-{3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanoyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)CCc2c(c3c(nn(c3nc2C)c4ccc(c(c4)C)C)C)C
InChI=1S/C27H35N5O3/c1-7-35-27(34)31-14-12-30(13-15-31)24(33)11-10-23-19(4)25-21(6)29-32(26(25)28-20(23)5)22-9-8-17(2)18(3)16-22/h8-9,16H,7,10-15H2,1-6H3
PPAQZFHJOYDKQD-UHFFFAOYSA-N
CSID:2490222, http://www.chemspider.com/Chemical-Structure.2490222.html (accessed 21:44, Jun 15, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.12 (Adapted Stein & Brown method) Melting Pt (deg C): 271.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-014 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 0.07436 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -18.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1379 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5937 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1465 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2712 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5064 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): 1.92E-009 Pa (1.44E-011 mm Hg) Log Koa (Koawin est ): 23.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+003 Octanol/air (Koa) model: 4.23E+010 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 = 265.0276 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.058 Min 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 : 1.615E+006 Log Koc: 6.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.021 (BCF = 1049) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 9.6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+017 hours (5.554E+015 days) Half-Life from Model Lake : 1.454E+018 hours (6.058E+016 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 1.7e-009 0.969 1000 Water 3.17 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 9.09e+003 hr
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