5-(4,5-Diethoxy-2-methylphenyl)-1H-pyrazol-3-amine
CCOc1cc(c(cc1OCC)c2cc(n[nH]2)N)C
InChI=1S/C14H19N3O2/c1-4-18-12-6-9(3)10(7-13(12)19-5-2)11-8-14(15)17-16-11/h6-8H,4-5H2,1-3H3,(H3,15,16,17)
RAAYDLCCYLGEAU-UHFFFAOYSA-N
CSID:3415587, http://www.chemspider.com/Chemical-Structure.3415587.html (accessed 23:01, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.35 (Adapted Stein & Brown method) Melting Pt (deg C): 188.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 342.2 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.135E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -10.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7079 Biowin2 (Non-Linear Model) : 0.9216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2956 (weeks-months) Biowin4 (Primary Survey Model) : 3.4480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3332 Biowin6 (MITI Non-Linear Model): 0.1157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1491 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): 7.63E-005 Pa (5.72E-007 mm Hg) Log Koa (Koawin est ): 12.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 1.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.4828 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 289.2 Log Koc: 2.461 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 = 0.902 (BCF = 7.974) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 6.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.388E+009 hours (5.782E+007 days) Half-Life from Model Lake : 1.514E+010 hours (6.308E+008 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 1.87e-005 1.21 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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