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4,7-Dimethyl-N-(4-phenoxyphenyl)-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
Cc1c(c2nnc(c(n2n1)C)C(=O)Nc3ccc(cc3)Oc4ccccc4)c5ccccc5
InChI=1S/C26H21N5O2/c1-17-23(19-9-5-3-6-10-19)25-29-28-24(18(2)31(25)30-17)26(32)27-20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-16H,1-2H3,(H,27,32)
DLYYDTRJNQZHTO-UHFFFAOYSA-N
CSID:12264186, http://www.chemspider.com/Chemical-Structure.12264186.html (accessed 17:04, May 20, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.99 (Adapted Stein & Brown method) Melting Pt (deg C): 290.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-015 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.01459 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.577E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -16.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2478 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0188 (months ) Biowin4 (Primary Survey Model) : 3.3747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0636 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1970 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): 1.69E-010 Pa (1.27E-012 mm Hg) Log Koa (Koawin est ): 22.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+004 Octanol/air (Koa) model: 3.22E+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 = 100.5540 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.276 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 : 3.958E+005 Log Koc: 5.597 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 = 3.899 (BCF = 7920) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.022E+014 hours (2.926E+013 days) Half-Life from Model Lake : 7.66E+015 hours (3.192E+014 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 6.86e-006 2.55 1000 Water 2.47 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 5.18e+003 hr
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