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- Double-bond stereo
2-[(2E)-2-(4-Isopropylbenzylidene)hydrazino]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
O=C(Nc1cc(ccc1)C(F)(F)F)C(=O)N/N=C/c2ccc(cc2)C(C)C
InChI=1S/C19H18F3N3O2/c1-12(2)14-8-6-13(7-9-14)11-23-25-18(27)17(26)24-16-5-3-4-15(10-16)19(20,21)22/h3-12H,1-2H3,(H,24,26)(H,25,27)/b23-11+
PHAKXSGBFNCEGX-FOKLQQMPSA-N
CSID:7865951, http://www.chemspider.com/Chemical-Structure.7865951.html (accessed 20:25, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.95 (Adapted Stein & Brown method) Melting Pt (deg C): 234.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method) Subcooled liquid VP: 1.85E-009 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): 0.9415 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.432E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -8.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3123 Biowin2 (Non-Linear Model) : 0.0086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7232 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1658 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1847 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7027 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): 2.47E-007 Pa (1.85E-009 mm Hg) Log Koa (Koawin est ): 13.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.2 Octanol/air (Koa) model: 3.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2366 E-12 cm3/molecule-sec Half-Life = 0.659 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.513E+004 Log Koc: 4.180 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 = 2.593 (BCF = 391.3) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.543E+007 hours (1.476E+006 days) Half-Life from Model Lake : 3.865E+008 hours (1.611E+007 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0247 15.8 1000 Water 4.22 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 3.74 3.89e+004 0 Persistence Time: 7.27e+003 hr
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