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- Double-bond stereo
2-Chloro-N-{(1Z)-1-[4-(diethylamino)phenyl]-3-hydrazino-3-oxo-1-propen-2-yl}benzamide
CCN(CC)c1ccc(cc1)/C=C(/C(=O)NN)\NC(=O)c2ccccc2Cl
InChI=1S/C20H23ClN4O2/c1-3-25(4-2)15-11-9-14(10-12-15)13-18(20(27)24-22)23-19(26)16-7-5-6-8-17(16)21/h5-13H,3-4,22H2,1-2H3,(H,23,26)(H,24,27)/b18-13-
LANOXLAHQVSORQ-AQTBWJFISA-N
CSID:1045286, http://www.chemspider.com/Chemical-Structure.1045286.html (accessed 16:42, Apr 24, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.10 (Adapted Stein & Brown method) Melting Pt (deg C): 267.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-014 (Modified Grain method) Subcooled liquid VP: 2.63E-011 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): 4.254 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.905E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -14.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3858 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8286 (months ) Biowin4 (Primary Survey Model) : 3.0416 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5923 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1530 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): 3.51E-009 Pa (2.63E-011 mm Hg) Log Koa (Koawin est ): 17.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 856 Octanol/air (Koa) model: 1.66E+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 = 185.9907 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 2.353E+004 Log Koc: 4.372 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 = 1.949 (BCF = 88.97) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 9.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+013 hours (4.803E+011 days) Half-Life from Model Lake : 1.258E+014 hours (5.24E+012 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 3.03e-005 1.25 1000 Water 9.32 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.81e+003 hr
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