Try beta.chemspider
1-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(1H-indol-3-yl)ethyl]-4-piperidinecarboxamide
Cc1c2c(n(nc2c(nn1)N3CCC(CC3)C(=O)NCCc4c[nH]c5c4cccc5)c6ccccc6)C
InChI=1S/C29H31N7O/c1-19-26-20(2)36(23-8-4-3-5-9-23)34-27(26)28(33-32-19)35-16-13-21(14-17-35)29(37)30-15-12-22-18-31-25-11-7-6-10-24(22)25/h3-11,18,21,31H,12-17H2,1-2H3,(H,30,37)
YBXXOKHDPDMQBO-UHFFFAOYSA-N
CSID:20374033, http://www.chemspider.com/Chemical-Structure.20374033.html (accessed 23:41, May 2, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.86 (Adapted Stein & Brown method) Melting Pt (deg C): 348.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-019 (Modified Grain method) Subcooled liquid VP: 5.45E-016 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): 0.002726 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.597E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -23.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8095 Biowin2 (Non-Linear Model) : 0.4995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5968 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8523 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4644 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8227 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): 7.27E-014 Pa (5.45E-016 mm Hg) Log Koa (Koawin est ): 28.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E+007 Octanol/air (Koa) model: 9.02E+015 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 = 247.5484 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.518 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 : 1.356E+007 Log Koc: 7.132 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 = 3.222 (BCF = 1669) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 8.19E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.588E+022 hours (6.618E+020 days) Half-Life from Model Lake : 1.733E+023 hours (7.219E+021 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 5.94e-010 1.04 1000 Water 2.75 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 16.2 3.89e+004 0 Persistence Time: 9.71e+003 hr
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