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- Double-bond stereo
(E)-1-(4-Chlorophenyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)methanimine
CC1=NN(C(=C1)/N=C/C2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI=1S/C17H14ClN3/c1-13-11-17(19-12-14-7-9-15(18)10-8-14)21(20-13)16-5-3-2-4-6-16/h2-12H,1H3/b19-12+
KCSUMEWPPHIEJL-XDHOZWIPSA-N
CSID:7846874, http://www.chemspider.com/Chemical-Structure.7846874.html (accessed 21:51, May 26, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.67 (Adapted Stein & Brown method) Melting Pt (deg C): 157.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-007 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 3.217 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.730E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -8.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6071 Biowin2 (Non-Linear Model) : 0.3035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2861 (weeks-months) Biowin4 (Primary Survey Model) : 3.1920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0477 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6410 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): 0.000435 Pa (3.26E-006 mm Hg) Log Koa (Koawin est ): 12.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0069 Octanol/air (Koa) model: 0.498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.2 Mackay model : 0.356 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.2759 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.937 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.238E+005 Log Koc: 5.093 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 = 2.552 (BCF = 356.1) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.035E+006 hours (2.098E+005 days) Half-Life from Model Lake : 5.492E+007 hours (2.288E+006 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.00183 3.87 1000 Water 10.7 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.21 8.1e+003 0 Persistence Time: 1.91e+003 hr
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