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- Double-bond stereo
(3E)-N-(2,4-Dichlorophenyl)-3-{[(isobutylamino)(oxo)acetyl]hydrazono}butanamide
Clc1cc(Cl)ccc1NC(=O)CC(=N\NC(=O)C(=O)NCC(C)C)\C
InChI=1S/C16H20Cl2N4O3/c1-9(2)8-19-15(24)16(25)22-21-10(3)6-14(23)20-13-5-4-11(17)7-12(13)18/h4-5,7,9H,6,8H2,1-3H3,(H,19,24)(H,20,23)(H,22,25)/b21-10+
YXNYRBVEKCCDCY-UFFVCSGVSA-N
CSID:7968753, http://www.chemspider.com/Chemical-Structure.7968753.html (accessed 03:25, Jul 5, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.26 (Adapted Stein & Brown method) Melting Pt (deg C): 275.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 33.05 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2720.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.328E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -15.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6186 Biowin2 (Non-Linear Model) : 0.2425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8217 (months ) Biowin4 (Primary Survey Model) : 3.3692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1003 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7431 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): 1.17E-009 Pa (8.77E-012 mm Hg) Log Koa (Koawin est ): 17.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+003 Octanol/air (Koa) model: 8.51E+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 = 20.5183 E-12 cm3/molecule-sec Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.255 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 : 529.4 Log Koc: 2.724 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 = 1.144 (BCF = 13.94) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 1.77E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.509E+013 hours (2.712E+012 days) Half-Life from Model Lake : 7.101E+014 hours (2.959E+013 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 2.09e-005 12.5 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.28e+003 hr
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