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1-Methyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole
N\3=C(/c1ccccc1)CC(c2ccccc2)N/3C
InChI=1S/C16H16N2/c1-18-16(14-10-6-3-7-11-14)12-15(17-18)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
UBPZVVRXUMEVQF-UHFFFAOYSA-N
CSID:8552280, http://www.chemspider.com/Chemical-Structure.8552280.html (accessed 11:11, Apr 25, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.29 (Adapted Stein & Brown method) Melting Pt (deg C): 124.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-005 (Modified Grain method) Subcooled liquid VP: 0.000104 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): 6.032 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.516E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -5.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8912 Biowin2 (Non-Linear Model) : 0.9627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7210 (weeks-months) Biowin4 (Primary Survey Model) : 3.5166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1017 Biowin6 (MITI Non-Linear Model): 0.0706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1516 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): 0.0139 Pa (0.000104 mm Hg) Log Koa (Koawin est ): 9.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000216 Octanol/air (Koa) model: 0.000705 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00775 Mackay model : 0.017 Octanol/air (Koa) model: 0.0534 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2935 E-12 cm3/molecule-sec Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.074 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.195E+005 Log Koc: 5.077 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 = 2.608 (BCF = 405.3) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5296 hours (220.7 days) Half-Life from Model Lake : 5.79E+004 hours (2413 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.279 10.1 1000 Water 14.8 900 1000 Soil 78 1.8e+003 1000 Sediment 6.99 8.1e+003 0 Persistence Time: 1.27e+003 hr
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