Try beta.chemspider
N-(1-Hydroxy-2-butanyl)-2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
CCC(CO)NS(=O)(=O)c1cc(ccc1C)c2nnc3n2nc(c4c3cccc4)C
InChI=1S/C21H23N5O3S/c1-4-16(12-27)25-30(28,29)19-11-15(10-9-13(19)2)20-22-23-21-18-8-6-5-7-17(18)14(3)24-26(20)21/h5-11,16,25,27H,4,12H2,1-3H3
CGARWUFWLQVPFG-UHFFFAOYSA-N
CSID:2408560, http://www.chemspider.com/Chemical-Structure.2408560.html (accessed 14:37, Apr 23, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.47 (Adapted Stein & Brown method) Melting Pt (deg C): 276.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-017 (Modified Grain method) Subcooled liquid VP: 1.03E-014 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): 0.7734 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 344.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.260E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -16.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8130 Biowin2 (Non-Linear Model) : 0.3183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2691 (weeks-months) Biowin4 (Primary Survey Model) : 3.2262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2036 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6361 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): 1.37E-012 Pa (1.03E-014 mm Hg) Log Koa (Koawin est ): 19.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+006 Octanol/air (Koa) model: 6.41E+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 = 48.8794 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.626 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 : 5.571E+004 Log Koc: 4.746 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 = 0.750 (BCF = 5.62) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 5.03E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.401E+015 hours (1E+014 days) Half-Life from Model Lake : 2.619E+016 hours (1.091E+015 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000671 5.25 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.72e+003 hr
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