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N-{4-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide
Cc1cc(n(n1)Cc2ccc(cc2)NC(=O)c3c(n(nc3c4ccccc4)c5ccccc5)C)C
InChI=1S/C29H27N5O/c1-20-18-21(2)33(31-20)19-23-14-16-25(17-15-23)30-29(35)27-22(3)34(26-12-8-5-9-13-26)32-28(27)24-10-6-4-7-11-24/h4-18H,19H2,1-3H3,(H,30,35)
WXFIOZQUNZIGEL-UHFFFAOYSA-N
CSID:863831, http://www.chemspider.com/Chemical-Structure.863831.html (accessed 17:27, May 23, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.74 (Adapted Stein & Brown method) Melting Pt (deg C): 301.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-016 (Modified Grain method) Subcooled liquid VP: 2.95E-013 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): 0.005719 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.538E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -16.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1581 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9444 (months ) Biowin4 (Primary Survey Model) : 3.1914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3424 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8495 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): 3.93E-011 Pa (2.95E-013 mm Hg) Log Koa (Koawin est ): 23.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+004 Octanol/air (Koa) model: 2.94E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3420 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.634E+005 Log Koc: 5.751 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 = 4.117 (BCF = 1.31e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 3.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.39E+015 hours (1.413E+014 days) Half-Life from Model Lake : 3.699E+016 hours (1.541E+015 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 6.24e-006 1.27 1000 Water 1.89 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 51.1 1.3e+004 0 Persistence Time: 5.6e+003 hr
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