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- Double-bond stereo
3-Methyl-N-(4-{[(2E)-2-(1-phenylhexylidene)hydrazino]carbonyl}phenyl)benzamide
CCCCC/C(=N\NC(=O)c1ccc(cc1)NC(=O)c2cccc(c2)C)/c3ccccc3
InChI=1S/C27H29N3O2/c1-3-4-6-14-25(21-11-7-5-8-12-21)29-30-27(32)22-15-17-24(18-16-22)28-26(31)23-13-9-10-20(2)19-23/h5,7-13,15-19H,3-4,6,14H2,1-2H3,(H,28,31)(H,30,32)/b29-25+
ALEDFYAKDGCPCN-XLVZBRSZSA-N
CSID:4786510, http://www.chemspider.com/Chemical-Structure.4786510.html (accessed 13:01, May 4, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.33 (Adapted Stein & Brown method) Melting Pt (deg C): 289.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-015 (Modified Grain method) Subcooled liquid VP: 1.4E-012 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): 0.00159 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00062128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.696E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -10.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0453 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4456 (weeks-months) Biowin4 (Primary Survey Model) : 3.6417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0868 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4193 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): 1.87E-010 Pa (1.4E-012 mm Hg) Log Koa (Koawin est ): 17.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+004 Octanol/air (Koa) model: 1.11E+005 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 = 28.9847 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.428 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 : 5.265E+005 Log Koc: 5.721 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 = 4.594 (BCF = 3.922e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 7.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.548E+009 hours (6.45E+007 days) Half-Life from Model Lake : 1.689E+010 hours (7.037E+008 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0838 8.86 1000 Water 1.96 900 1000 Soil 32.6 1.8e+003 1000 Sediment 65.4 8.1e+003 0 Persistence Time: 3.3e+003 hr
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