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4-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methoxy]aniline
CCn1cc(c(n1)C)COc2ccc(cc2)N
InChI=1S/C13H17N3O/c1-3-16-8-11(10(2)15-16)9-17-13-6-4-12(14)5-7-13/h4-8H,3,9,14H2,1-2H3
MYPVQEACIVOPPH-UHFFFAOYSA-N
CSID:12568487, http://www.chemspider.com/Chemical-Structure.12568487.html (accessed 19:47, May 2, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.82 (Adapted Stein & Brown method) Melting Pt (deg C): 136.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-006 (Modified Grain method) Subcooled liquid VP: 4.97E-005 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): 212.6 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 383.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.411E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -8.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5903 Biowin2 (Non-Linear Model) : 0.6554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4201 (weeks-months) Biowin4 (Primary Survey Model) : 3.4142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1382 Biowin6 (MITI Non-Linear Model): 0.0561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1736 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): 0.00663 Pa (4.97E-005 mm Hg) Log Koa (Koawin est ): 10.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000453 Octanol/air (Koa) model: 0.0102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0161 Mackay model : 0.035 Octanol/air (Koa) model: 0.449 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.9347 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.9 Log Koc: 2.591 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 = 1.237 (BCF = 17.27) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.566E+006 hours (1.903E+005 days) Half-Life from Model Lake : 4.981E+007 hours (2.076E+006 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.00159 1.24 1000 Water 16 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.62e+003 hr
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