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2-({[3,5-Dimethyl-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol
Cc1cccc(c1)n2c(c(c(n2)C)CNCCO)C
InChI=1S/C15H21N3O/c1-11-5-4-6-14(9-11)18-13(3)15(12(2)17-18)10-16-7-8-19/h4-6,9,16,19H,7-8,10H2,1-3H3
RTVJNASUWGINQJ-UHFFFAOYSA-N
CSID:1362316, http://www.chemspider.com/Chemical-Structure.1362316.html (accessed 02:03, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.58 (Adapted Stein & Brown method) Melting Pt (deg C): 163.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-009 (Modified Grain method) Subcooled liquid VP: 1.04E-007 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): 7902 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.671E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -14.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1006 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5859 (weeks-months) Biowin4 (Primary Survey Model) : 3.4407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3354 Biowin6 (MITI Non-Linear Model): 0.1086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3063 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): 1.39E-005 Pa (1.04E-007 mm Hg) Log Koa (Koawin est ): 15.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.216 Octanol/air (Koa) model: 1.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.887 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.7821 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.974 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 556.5 Log Koc: 2.745 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 = -0.059 (BCF = 0.8734) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 2.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.325E+012 hours (1.802E+011 days) Half-Life from Model Lake : 4.718E+013 hours (1.966E+012 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.55e-008 1.95 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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