Try beta.chemspider
5,5'-(1,4-Phenylenedi-2,1-ethanediyl)bis(3-phenyl-1H-pyrazole)
c1ccc(cc1)c2cc([nH]n2)CCc3ccc(cc3)CCc4cc(n[nH]4)c5ccccc5
InChI=1S/C28H26N4/c1-3-7-23(8-4-1)27-19-25(29-31-27)17-15-21-11-13-22(14-12-21)16-18-26-20-28(32-30-26)24-9-5-2-6-10-24/h1-14,19-20H,15-18H2,(H,29,31)(H,30,32)
JOKPGBOIJVQFQQ-UHFFFAOYSA-N
CSID:226183, http://www.chemspider.com/Chemical-Structure.226183.html (accessed 08:41, Jun 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.82 (Adapted Stein & Brown method) Melting Pt (deg C): 274.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-014 (Modified Grain method) Subcooled liquid VP: 1.02E-011 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): 0.001859 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.332E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -11.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0231 Biowin2 (Non-Linear Model) : 0.9513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0189 (months ) Biowin4 (Primary Survey Model) : 2.9795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6243 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7416 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): 1.36E-009 Pa (1.02E-011 mm Hg) Log Koa (Koawin est ): 18.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+003 Octanol/air (Koa) model: 3.96E+005 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 = 204.5953 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 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 : 1.292E+007 Log Koc: 7.111 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 = 4.612 (BCF = 4.092e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 2.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.731E+009 hours (2.388E+008 days) Half-Life from Model Lake : 6.252E+010 hours (2.605E+009 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0105 1.25 1000 Water 1.48 1.44e+003 1000 Soil 32.6 2.88e+003 1000 Sediment 65.9 1.3e+004 0 Persistence Time: 4.82e+003 hr
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