1-(4-Methylphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-1H-pyrazol-5-amine
Cc1ccc(cc1)n2c(cc(n2)c3ccc(cc3)C(C)(C)C)N
InChI=1S/C20H23N3/c1-14-5-11-17(12-6-14)23-19(21)13-18(22-23)15-7-9-16(10-8-15)20(2,3)4/h5-13H,21H2,1-4H3
MPUWTMTZBMLBGZ-UHFFFAOYSA-N
CSID:611564, http://www.chemspider.com/Chemical-Structure.611564.html (accessed 13:18, Apr 19, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.05 (Adapted Stein & Brown method) Melting Pt (deg C): 194.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-009 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 0.478 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.640E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -10.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2391 Biowin2 (Non-Linear Model) : 0.0124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1023 (months ) Biowin4 (Primary Survey Model) : 3.0767 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1699 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2453 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): 3.48E-005 Pa (2.61E-007 mm Hg) Log Koa (Koawin est ): 15.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0862 Octanol/air (Koa) model: 778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.757 Mackay model : 0.873 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6378 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.431E+004 Log Koc: 4.646 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 = 3.247 (BCF = 1767) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.839E+008 hours (4.099E+007 days) Half-Life from Model Lake : 1.073E+010 hours (4.472E+008 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 2.08e-005 1.28 1000 Water 5.63 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 22.8 1.3e+004 0 Persistence Time: 3.67e+003 hr
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