Try beta.chemspider
1-Butyl-N-{3,5-dimethyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CCCCn1c2c(c(n1)C)c(cc(n2)C)C(=O)Nc3c(nn(c3C)Cc4c(nn(c4C)C)C)C
InChI=1S/C25H34N8O/c1-9-10-11-32-24-22(16(4)29-32)20(12-14(2)26-24)25(34)27-23-17(5)30-33(19(23)7)13-21-15(3)28-31(8)18(21)6/h12H,9-11,13H2,1-8H3,(H,27,34)
BYQIKXUFZJITIW-UHFFFAOYSA-N
CSID:12546528, http://www.chemspider.com/Chemical-Structure.12546528.html (accessed 17:27, May 8, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.60 (Adapted Stein & Brown method) Melting Pt (deg C): 290.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-015 (Modified Grain method) Subcooled liquid VP: 1.3E-012 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): 0.04928 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.803E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -17.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1739 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9719 (months ) Biowin4 (Primary Survey Model) : 3.2436 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1871 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4641 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): 1.73E-010 Pa (1.3E-012 mm Hg) Log Koa (Koawin est ): 22.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+004 Octanol/air (Koa) model: 5.11E+009 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 = 149.1778 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.860 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 : 2.092E+004 Log Koc: 4.321 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 = 3.268 (BCF = 1853) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.586E+015 hours (3.161E+014 days) Half-Life from Model Lake : 8.276E+016 hours (3.448E+015 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 8.95e-007 1.72 1000 Water 5.55 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 23.4 1.3e+004 0 Persistence Time: 3.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight