Try beta.chemspider
N-(4-Cyanophenyl)-2-(4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetamide
c1ccc(cc1)n2c3c(cn2)c(=O)n(cn3)CC(=O)Nc4ccc(cc4)C#N
InChI=1S/C20H14N6O2/c21-10-14-6-8-15(9-7-14)24-18(27)12-25-13-22-19-17(20(25)28)11-23-26(19)16-4-2-1-3-5-16/h1-9,11,13H,12H2,(H,24,27)
QTCVIIRHRBMQLF-UHFFFAOYSA-N
CSID:1790577, http://www.chemspider.com/Chemical-Structure.1790577.html (accessed 10:30, May 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.91 (Adapted Stein & Brown method) Melting Pt (deg C): 280.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-015 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 340.8 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.767E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -17.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4266 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2119 (months ) Biowin4 (Primary Survey Model) : 3.6639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0792 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9703 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): 6.12E-010 Pa (4.59E-012 mm Hg) Log Koa (Koawin est ): 18.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E+003 Octanol/air (Koa) model: 1.23E+006 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 = 48.0515 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.671 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 : 1441 Log Koc: 3.159 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 = 0.085 (BCF = 1.217) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 5.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.201E+016 hours (9.17E+014 days) Half-Life from Model Lake : 2.401E+017 hours (1E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.1e-007 5.34 1000 Water 43 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight