1-(3,4-Dimethoxybenzyl)-3,5-dimethyl-1H-pyrazol-4-amine
Cc1c(c(n(n1)Cc2ccc(c(c2)OC)OC)C)N
InChI=1S/C14H19N3O2/c1-9-14(15)10(2)17(16-9)8-11-5-6-12(18-3)13(7-11)19-4/h5-7H,8,15H2,1-4H3
RSXYKXLQZDNCKB-UHFFFAOYSA-N
CSID:3902393, http://www.chemspider.com/Chemical-Structure.3902393.html (accessed 23:35, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.47 (Adapted Stein & Brown method) Melting Pt (deg C): 158.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-007 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 306.4 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 209.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.374E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -9.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7625 Biowin2 (Non-Linear Model) : 0.9544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2208 (months ) Biowin4 (Primary Survey Model) : 3.3795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2202 Biowin6 (MITI Non-Linear Model): 0.0624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2820 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): 0.00179 Pa (1.34E-005 mm Hg) Log Koa (Koawin est ): 11.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00168 Octanol/air (Koa) model: 0.0865 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0572 Mackay model : 0.118 Octanol/air (Koa) model: 0.874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0863 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 259.2 Log Koc: 2.414 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 = 0.945 (BCF = 8.809) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 9.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.88E+007 hours (4.117E+006 days) Half-Life from Model Lake : 1.078E+009 hours (4.491E+007 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 6.91e-005 3.02 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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