Try beta.chemspider
N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]butanamide
CCCC(=O)Nc1ccc2c(c1)nn(n2)c3ccc(cc3)OCC
InChI=1S/C18H20N4O2/c1-3-5-18(23)19-13-6-11-16-17(12-13)21-22(20-16)14-7-9-15(10-8-14)24-4-2/h6-12H,3-5H2,1-2H3,(H,19,23)
CXFYMGHHYYDKOM-UHFFFAOYSA-N
CSID:651108, http://www.chemspider.com/Chemical-Structure.651108.html (accessed 09:26, Apr 29, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.07 (Adapted Stein & Brown method) Melting Pt (deg C): 225.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-011 (Modified Grain method) Subcooled liquid VP: 5.31E-009 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): 7.553 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -14.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9352 Biowin2 (Non-Linear Model) : 0.9658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3700 (weeks-months) Biowin4 (Primary Survey Model) : 3.6623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2755 Biowin6 (MITI Non-Linear Model): 0.0786 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3030 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): 7.08E-007 Pa (5.31E-009 mm Hg) Log Koa (Koawin est ): 18.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24 Octanol/air (Koa) model: 2.77E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5753 E-12 cm3/molecule-sec Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.427E+005 Log Koc: 5.385 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 = 2.066 (BCF = 116.3) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 8.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.248E+013 hours (5.2E+011 days) Half-Life from Model Lake : 1.361E+014 hours (5.672E+012 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 1.56e-007 7.88 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight