Try beta.chemspider
5-(3-Nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
c1ccc(cc1)C2=NN(C(C2)c3cccc(c3)[N+](=O)[O-])c4ccccc4
InChI=1S/C21H17N3O2/c25-24(26)19-13-7-10-17(14-19)21-15-20(16-8-3-1-4-9-16)22-23(21)18-11-5-2-6-12-18/h1-14,21H,15H2
DJTKIILFRBLODT-UHFFFAOYSA-N
CSID:217809, http://www.chemspider.com/Chemical-Structure.217809.html (accessed 05:12, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.72 (Adapted Stein & Brown method) Melting Pt (deg C): 278.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-017 (Modified Grain method) Subcooled liquid VP: 6.99E-015 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): 2.351 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.120E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -16.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8398 Biowin2 (Non-Linear Model) : 0.8477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months) Biowin4 (Primary Survey Model) : 3.3606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1967 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5882 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): 9.32E-013 Pa (6.99E-015 mm Hg) Log Koa (Koawin est ): 20.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+006 Octanol/air (Koa) model: 1.55E+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 = 32.8083 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.912 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 : 3.061E+006 Log Koc: 6.486 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 = 2.415 (BCF = 259.9) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 4.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.504E+015 hours (1.043E+014 days) Half-Life from Model Lake : 2.731E+016 hours (1.138E+015 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000786 7.82 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.89 8.1e+003 0 Persistence Time: 1.89e+003 hr
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