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N-(2-Phenylethyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide
Cc1ccc(cc1)n2c3c(c(c(c(n3)C)CCC(=O)NCCc4ccccc4)C)c(n2)C
InChI=1S/C27H30N4O/c1-18-10-12-23(13-11-18)31-27-26(21(4)30-31)19(2)24(20(3)29-27)14-15-25(32)28-17-16-22-8-6-5-7-9-22/h5-13H,14-17H2,1-4H3,(H,28,32)
VFPPRICUGIWUQG-UHFFFAOYSA-N
CSID:20302487, http://www.chemspider.com/Chemical-Structure.20302487.html (accessed 18:37, Apr 24, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.97 (Adapted Stein & Brown method) Melting Pt (deg C): 275.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-014 (Modified Grain method) Subcooled liquid VP: 8.93E-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): 0.02031 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.256E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -17.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2107 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7752 (months ) Biowin4 (Primary Survey Model) : 3.0314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2030 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0512 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): 1.19E-009 Pa (8.93E-012 mm Hg) Log Koa (Koawin est ): 23.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+003 Octanol/air (Koa) model: 3.35E+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 = 225.4047 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.569 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 : 8.517E+006 Log Koc: 6.930 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 = 3.820 (BCF = 6605) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.092E+015 hours (3.788E+014 days) Half-Life from Model Lake : 9.918E+016 hours (4.133E+015 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 7.04e-008 1.14 1000 Water 2.74 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 44.7 1.3e+004 0 Persistence Time: 5e+003 hr
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