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- Double-bond stereo
3-(4-Ethylphenyl)-N'-[(E)-(2-methoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CCc1ccc(cc1)c2cc([nH]n2)C(=O)N/N=C/c3ccccc3OC
InChI=1S/C20H20N4O2/c1-3-14-8-10-15(11-9-14)17-12-18(23-22-17)20(25)24-21-13-16-6-4-5-7-19(16)26-2/h4-13H,3H2,1-2H3,(H,22,23)(H,24,25)/b21-13+
UTMJLSKBAFSAMG-FYJGNVAPSA-N
CSID:5264034, http://www.chemspider.com/Chemical-Structure.5264034.html (accessed 04:38, May 15, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.91 (Adapted Stein & Brown method) Melting Pt (deg C): 254.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-013 (Modified Grain method) Subcooled liquid VP: 1.35E-010 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): 4.132 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5868 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.715E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -13.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7683 Biowin2 (Non-Linear Model) : 0.7082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2963 (weeks-months) Biowin4 (Primary Survey Model) : 3.3537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1198 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0926 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): 1.8E-008 Pa (1.35E-010 mm Hg) Log Koa (Koawin est ): 16.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 167 Octanol/air (Koa) model: 1.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7361 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.731E+004 Log Koc: 4.572 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 = 2.172 (BCF = 148.7) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.013E+011 hours (2.089E+010 days) Half-Life from Model Lake : 5.469E+012 hours (2.279E+011 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.000181 3.9 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
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