- Charge
1,2-Dimethyl-3,5-diphenyl-1H-pyrazol-2-ium
Cn1c(cc([n+]1C)c2ccccc2)c3ccccc3
InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1
LBGPXIPGGRQBJW-UHFFFAOYSA-N
CSID:36047, http://www.chemspider.com/Chemical-Structure.36047.html (accessed 02:37, Mar 29, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.96 (Adapted Stein & Brown method) Melting Pt (deg C): 167.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-008 (Modified Grain method) Subcooled liquid VP: 7.78E-007 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): 2.429 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.91E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.551E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -3.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8855 Biowin2 (Non-Linear Model) : 0.9561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6944 (weeks-months) Biowin4 (Primary Survey Model) : 3.4992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0646 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0636 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): 0.000104 Pa (7.78E-007 mm Hg) Log Koa (Koawin est ): 8.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0289 Octanol/air (Koa) model: 2.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.511 Mackay model : 0.698 Octanol/air (Koa) model: 0.00231 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.6949 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.872E+004 Log Koc: 4.588 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 = 2.905 (BCF = 802.6) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 9.91E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 94.71 hours (3.946 days) Half-Life from Model Lake : 1165 hours (48.56 days) Removal In Wastewater Treatment: Total removal: 65.15 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.39 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0812 2.22 1000 Water 13.4 900 1000 Soil 71.5 1.8e+003 1000 Sediment 15.1 8.1e+003 0 Persistence Time: 1.27e+003 hr
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