Try beta.chemspider
N-(3,5-Dimethoxyphenyl)-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
COc1cc(cc(c1)OC)Nc2c3ccccc3n4c(n2)c(nn4)S(=O)(=O)c5ccccc5
InChI=1S/C23H19N5O4S/c1-31-16-12-15(13-17(14-16)32-2)24-21-19-10-6-7-11-20(19)28-22(25-21)23(26-27-28)33(29,30)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,25)
JQHXQPPIZPCMAN-UHFFFAOYSA-N
CSID:1601026, http://www.chemspider.com/Chemical-Structure.1601026.html (accessed 06:56, Jun 13, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.50 (Adapted Stein & Brown method) Melting Pt (deg C): 273.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-014 (Modified Grain method) Subcooled liquid VP: 1.24E-011 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): 0.3019 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.656E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -14.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6855 Biowin2 (Non-Linear Model) : 0.6963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9479 (months ) Biowin4 (Primary Survey Model) : 3.2312 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3316 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1718 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): 1.65E-009 Pa (1.24E-011 mm Hg) Log Koa (Koawin est ): 18.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+003 Octanol/air (Koa) model: 4.21E+005 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 = 222.5247 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 1.025E+004 Log Koc: 4.011 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 = 2.169 (BCF = 147.6) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 7.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.644E+013 hours (6.849E+011 days) Half-Life from Model Lake : 1.793E+014 hours (7.472E+012 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 4.98e-005 1.15 1000 Water 8.85 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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