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- Double-bond stereo
N'-[(E)-Cyclohexylmethylene]-3,4,5-triethoxybenzohydrazide
O=C(N\N=C\C1CCCCC1)c2cc(OCC)c(OCC)c(OCC)c2
InChI=1S/C20H30N2O4/c1-4-24-17-12-16(13-18(25-5-2)19(17)26-6-3)20(23)22-21-14-15-10-8-7-9-11-15/h12-15H,4-11H2,1-3H3,(H,22,23)/b21-14+
BUYGPWNCLVRXIU-KGENOOAVSA-N
CSID:7942681, http://www.chemspider.com/Chemical-Structure.7942681.html (accessed 18:49, May 21, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.29 (Adapted Stein & Brown method) Melting Pt (deg C): 214.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-010 (Modified Grain method) Subcooled liquid VP: 2.27E-008 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): 0.3995 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.626E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -9.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9707 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2238 (months ) Biowin4 (Primary Survey Model) : 3.5561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4458 Biowin6 (MITI Non-Linear Model): 0.1931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2921 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): 3.03E-006 Pa (2.27E-008 mm Hg) Log Koa (Koawin est ): 14.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.991 Octanol/air (Koa) model: 57.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.5506 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.662E+004 Log Koc: 4.884 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 = 3.010 (BCF = 1024) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 6.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.611E+008 hours (6.712E+006 days) Half-Life from Model Lake : 1.757E+009 hours (7.322E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.00154 2.08 1000 Water 6.91 1.44e+003 1000 Soil 78.9 2.88e+003 1000 Sediment 14.2 1.3e+004 0 Persistence Time: 3.25e+003 hr
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