- Double-bond stereo
2-(4-Chloro-2-methylphenoxy)-N'-[(1Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]propanehydrazide
Cc1cc(ccc1OC(C)C(=O)N/N=C(/C)\c2ccc3c(c2)OCCO3)Cl
InChI=1S/C20H21ClN2O4/c1-12-10-16(21)5-7-17(12)27-14(3)20(24)23-22-13(2)15-4-6-18-19(11-15)26-9-8-25-18/h4-7,10-11,14H,8-9H2,1-3H3,(H,23,24)/b22-13-
BRWGZPGCEPSLOT-XKZIYDEJSA-N
CSID:4718114, http://www.chemspider.com/Chemical-Structure.4718114.html (accessed 13:30, Apr 19, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.54 (Adapted Stein & Brown method) Melting Pt (deg C): 225.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-011 (Modified Grain method) Subcooled liquid VP: 5.17E-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): 1.268 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -9.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1281 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9829 (months ) Biowin4 (Primary Survey Model) : 3.1105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1661 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3463 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): 6.89E-007 Pa (5.17E-009 mm Hg) Log Koa (Koawin est ): 13.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35 Octanol/air (Koa) model: 12.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.5092 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.962 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2002 Log Koc: 3.301 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 = 2.412 (BCF = 258.4) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 5.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191E+008 hours (9.128E+006 days) Half-Life from Model Lake : 2.39E+009 hours (9.958E+007 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00476 0.719 1000 Water 9.59 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 3.17 1.3e+004 0 Persistence Time: 2.5e+003 hr
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