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- Double-bond stereo
(3E)-3-{[(2,4-Dinitrophenyl)acetyl]hydrazono}-N-(1-phenylethyl)butanamide
O=C(N/N=C(\C)CC(=O)NC(c1ccccc1)C)Cc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
InChI=1S/C20H21N5O6/c1-13(10-19(26)21-14(2)15-6-4-3-5-7-15)22-23-20(27)11-16-8-9-17(24(28)29)12-18(16)25(30)31/h3-9,12,14H,10-11H2,1-2H3,(H,21,26)(H,23,27)/b22-13+
SGCIGTVAHMFCTB-LPYMAVHISA-N
CSID:7871391, http://www.chemspider.com/Chemical-Structure.7871391.html (accessed 14:34, Apr 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.95 (Adapted Stein & Brown method) Melting Pt (deg C): 293.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-016 (Modified Grain method) Subcooled liquid VP: 8.28E-013 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): 3.683 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -15.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3269 Biowin2 (Non-Linear Model) : 0.0470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8084 (months ) Biowin4 (Primary Survey Model) : 3.1561 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7575 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9270 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): 1.1E-010 Pa (8.28E-013 mm Hg) Log Koa (Koawin est ): 18.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+004 Octanol/air (Koa) model: 9.2E+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 = 25.5523 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.023 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 : 2.584E+005 Log Koc: 5.412 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 = 1.427 (BCF = 26.73) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 3.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.228E+014 hours (1.345E+013 days) Half-Life from Model Lake : 3.521E+015 hours (1.467E+014 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 4.68e-005 10 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.56e+003 hr
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