1-Benzyl-1H-pyrazole
c1ccc(cc1)Cn2cccn2
InChI=1S/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2
AKQAJYLKBCWJBV-UHFFFAOYSA-N
CSID:2784600, http://www.chemspider.com/Chemical-Structure.2784600.html (accessed 07:46, 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) = 2.31 Log Kow (Exper. database match) = 1.78 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.49 (Adapted Stein & Brown method) Melting Pt (deg C): 59.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00627 (Modified Grain method) Subcooled liquid VP: 0.0133 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): 2106 log Kow used: 1.78 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 546.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.197E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (exp database) Log Kaw used: -3.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8003 Biowin2 (Non-Linear Model) : 0.9283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8716 (weeks ) Biowin4 (Primary Survey Model) : 3.6244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2515 Biowin6 (MITI Non-Linear Model): 0.2306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2835 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): 1.77 Pa (0.0133 mm Hg) Log Koa (Koawin est ): 5.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-006 Octanol/air (Koa) model: 5.69E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-005 Mackay model : 0.000135 Octanol/air (Koa) model: 4.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7791 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 663.7 Log Koc: 2.822 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 = 0.671 (BCF = 4.684) log Kow used: 1.78 (expkow database) Volatilization from Water: Henry LC: 6.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 117.1 hours (4.878 days) Half-Life from Model Lake : 1383 hours (57.61 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.751 6.14 1000 Water 34.7 360 1000 Soil 64.5 720 1000 Sediment 0.0993 3.24e+003 0 Persistence Time: 391 hr
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