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N-Benzyl-2-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
c1ccc(cc1)CCN(Cc2ccccc2)Cc3cn[nH]c3c4ccccc4
InChI=1S/C25H25N3/c1-4-10-21(11-5-1)16-17-28(19-22-12-6-2-7-13-22)20-24-18-26-27-25(24)23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2,(H,26,27)
CALWOJIHEDRGBR-UHFFFAOYSA-N
CSID:3136991, http://www.chemspider.com/Chemical-Structure.3136991.html (accessed 19:12, Jul 5, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.66 (Adapted Stein & Brown method) Melting Pt (deg C): 235.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-009 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): 3.205 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.284E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -10.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8063 Biowin2 (Non-Linear Model) : 0.8237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1234 (months ) Biowin4 (Primary Survey Model) : 2.9757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4522 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2216 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): 2.11E-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 15.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.1889 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.647E+006 Log Koc: 6.667 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 = 3.076 (BCF = 1191) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.376E+008 hours (3.49E+007 days) Half-Life from Model Lake : 9.137E+009 hours (3.807E+008 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.00411 1.49 1000 Water 6.91 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 3.15e+003 hr
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