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5-(4-Bromophenyl)-3-phenyl-1-(3-phenylpropyl)-1H-pyrazole
c1ccc(cc1)CCCn2c(cc(n2)c3ccccc3)c4ccc(cc4)Br
InChI=1S/C24H21BrN2/c25-22-15-13-21(14-16-22)24-18-23(20-11-5-2-6-12-20)26-27(24)17-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-16,18H,7,10,17H2
NTBCCRJARGFTDS-UHFFFAOYSA-N
CSID:4052422, http://www.chemspider.com/Chemical-Structure.4052422.html (accessed 00:08, 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) = 7.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.77 (Adapted Stein & Brown method) Melting Pt (deg C): 226.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-011 (Modified Grain method) Subcooled liquid VP: 5.1E-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): 0.0006173 log Kow used: 7.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029365 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.167E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.71 (KowWin est) Log Kaw used: -5.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7494 Biowin2 (Non-Linear Model) : 0.3964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1100 (months ) Biowin4 (Primary Survey Model) : 3.0333 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1963 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2288 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): 6.8E-007 Pa (5.1E-009 mm Hg) Log Koa (Koawin est ): 13.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.41 Octanol/air (Koa) model: 11.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.9642 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.381 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.326E+006 Log Koc: 6.726 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 = 3.832 (BCF = 6791) log Kow used: 7.71 (estimated) Volatilization from Water: Henry LC: 2.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.548E+004 hours (1895 days) Half-Life from Model Lake : 4.963E+005 hours (2.068E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0238 2.76 1000 Water 1.4 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.81e+003 hr
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