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2-(2-Isopropyl-5-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
Cc1ccc(c(c1)OCC(=O)Nc2[nH]ncn2)C(C)C
InChI=1S/C14H18N4O2/c1-9(2)11-5-4-10(3)6-12(11)20-7-13(19)17-14-15-8-16-18-14/h4-6,8-9H,7H2,1-3H3,(H2,15,16,17,18,19)
JSZDWEAWACETGD-UHFFFAOYSA-N
CSID:627671, http://www.chemspider.com/Chemical-Structure.627671.html (accessed 22:16, Apr 24, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.32 (Adapted Stein & Brown method) Melting Pt (deg C): 206.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-010 (Modified Grain method) Subcooled liquid VP: 5.73E-008 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): 26.93 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 921.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.141E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -11.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0683 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3309 (weeks-months) Biowin4 (Primary Survey Model) : 3.5974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3327 Biowin6 (MITI Non-Linear Model): 0.1589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5218 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): 7.64E-006 Pa (5.73E-008 mm Hg) Log Koa (Koawin est ): 14.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.8758 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2983 Log Koc: 3.475 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 = 1.831 (BCF = 67.74) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 1.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.432E+009 hours (3.513E+008 days) Half-Life from Model Lake : 9.199E+010 hours (3.833E+009 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 1.9e-005 3.43 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.53 8.1e+003 0 Persistence Time: 1.82e+003 hr
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