Try beta.chemspider
3-{1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-1-oxo-2-butanyl}-1,2,3-benzotriazin-4(3H)-one
CCC(C(=O)N1CCN(CC1)c2cccc(c2C)C)n3c(=O)c4ccccc4nn3
InChI=1S/C23H27N5O2/c1-4-20(28-22(29)18-9-5-6-10-19(18)24-25-28)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3
OCKKMEXJCJQLSI-UHFFFAOYSA-N
CSID:4089356, http://www.chemspider.com/Chemical-Structure.4089356.html (accessed 20:15, Apr 26, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.57 (Adapted Stein & Brown method) Melting Pt (deg C): 252.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-013 (Modified Grain method) Subcooled liquid VP: 1.75E-010 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): 1.176 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.645E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -12.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6687 Biowin2 (Non-Linear Model) : 0.2447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8444 (months ) Biowin4 (Primary Survey Model) : 3.0431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2339 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9177 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): 2.33E-008 Pa (1.75E-010 mm Hg) Log Koa (Koawin est ): 15.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 2.27E+003 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 = 272.2078 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.291 Min 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 : 7947 Log Koc: 3.900 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 = 2.349 (BCF = 223.4) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 2.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.892E+010 hours (2.038E+009 days) Half-Life from Model Lake : 5.337E+011 hours (2.224E+010 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.00094 0.943 1000 Water 8.72 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.37 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight