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N-Benzyl-N-{[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-furamide
COc1ccc(cc1)c2c(cn(n2)c3ccccc3)CN(Cc4ccccc4)C(=O)c5ccco5
InChI=1S/C29H25N3O3/c1-34-26-16-14-23(15-17-26)28-24(21-32(30-28)25-11-6-3-7-12-25)20-31(19-22-9-4-2-5-10-22)29(33)27-13-8-18-35-27/h2-18,21H,19-20H2,1H3
FXXHBSUTBGQARQ-UHFFFAOYSA-N
CSID:1080195, http://www.chemspider.com/Chemical-Structure.1080195.html (accessed 15:38, Jul 6, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.41 (Adapted Stein & Brown method) Melting Pt (deg C): 275.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-014 (Modified Grain method) Subcooled liquid VP: 9.24E-012 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): 0.07385 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -16.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1251 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1065 (months ) Biowin4 (Primary Survey Model) : 3.4713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3081 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9294 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): 1.23E-009 Pa (9.24E-012 mm Hg) Log Koa (Koawin est ): 21.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+003 Octanol/air (Koa) model: 6.67E+008 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 = 147.9088 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5.206E+006 Log Koc: 6.717 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 = 3.104 (BCF = 1271) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 7.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+015 hours (6.691E+013 days) Half-Life from Model Lake : 1.752E+016 hours (7.299E+014 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 5.86e-007 1.74 1000 Water 6.38 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.43e+003 hr
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