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5-[5-(3-Nitrophenyl)-2-furyl]-1,3-diphenyl-4,5-dihydro-1H-pyrazole
c1ccc(cc1)C2=NN(C(C2)c3ccc(o3)c4cccc(c4)[N+](=O)[O-])c5ccccc5
InChI=1S/C25H19N3O3/c29-28(30)21-13-7-10-19(16-21)24-14-15-25(31-24)23-17-22(18-8-3-1-4-9-18)26-27(23)20-11-5-2-6-12-20/h1-16,23H,17H2
WDRWNHOSZQAAJP-UHFFFAOYSA-N
CSID:2131857, http://www.chemspider.com/Chemical-Structure.2131857.html (accessed 02:30, Apr 27, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.61 (Adapted Stein & Brown method) Melting Pt (deg C): 240.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-012 (Modified Grain method) Subcooled liquid VP: 7.77E-010 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): 0.000544 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00061239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.555E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -8.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5038 Biowin2 (Non-Linear Model) : 0.1524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1688 (months ) Biowin4 (Primary Survey Model) : 3.1584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5521 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5554 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): 1.04E-007 Pa (7.77E-010 mm Hg) Log Koa (Koawin est ): 15.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29 Octanol/air (Koa) model: 1.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.4967 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.358 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.464E+007 Log Koc: 7.165 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 = 4.290 (BCF = 1.952e+004) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.873E+006 hours (4.114E+005 days) Half-Life from Model Lake : 1.077E+008 hours (4.488E+006 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.0225 2.72 1000 Water 1.43 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.83e+003 hr
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