Try beta.chemspider
5-Methyl-1,3,5-triphenyl-4,5-dihydro-1H-pyrazole
CC1(CC(=NN1c2ccccc2)c3ccccc3)c4ccccc4
InChI=1S/C22H20N2/c1-22(19-13-7-3-8-14-19)17-21(18-11-5-2-6-12-18)23-24(22)20-15-9-4-10-16-20/h2-16H,17H2,1H3
XCIHOQHTGRLYFF-UHFFFAOYSA-N
CSID:2377885, http://www.chemspider.com/Chemical-Structure.2377885.html (accessed 18:06, May 16, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.32 (Adapted Stein & Brown method) Melting Pt (deg C): 178.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-006 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): 0.01379 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.028E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -4.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7992 Biowin2 (Non-Linear Model) : 0.9043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3627 (weeks-months) Biowin4 (Primary Survey Model) : 3.2582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0063 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4746 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 11.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.0863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.0797 E-12 cm3/molecule-sec Half-Life = 0.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.813 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.582E+005 Log Koc: 5.981 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 = 4.599 (BCF = 3.968e+004) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 5.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1962 hours (81.74 days) Half-Life from Model Lake : 2.155E+004 hours (897.9 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.122 11.6 1000 Water 2.14 900 1000 Soil 31.9 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 3.17e+003 hr
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