Try beta.chemspider
N'-(2,6-Dimethyl-4-heptanylidene)-3,4,5-triethoxybenzohydrazide
CCOc1cc(cc(c1OCC)OCC)C(=O)NN=C(CC(C)C)CC(C)C
InChI=1S/C22H36N2O4/c1-8-26-19-13-17(14-20(27-9-2)21(19)28-10-3)22(25)24-23-18(11-15(4)5)12-16(6)7/h13-16H,8-12H2,1-7H3,(H,24,25)
JWYBBQCWXACHSU-UHFFFAOYSA-N
CSID:2675300, http://www.chemspider.com/Chemical-Structure.2675300.html (accessed 10:08, May 1, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.18 (Adapted Stein & Brown method) Melting Pt (deg C): 214.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-010 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 0.009452 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1573 (months ) Biowin4 (Primary Survey Model) : 3.5128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2951 Biowin6 (MITI Non-Linear Model): 0.0749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4205 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): 2.87E-006 Pa (2.15E-008 mm Hg) Log Koa (Koawin est ): 15.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05 Octanol/air (Koa) model: 701 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.7567 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.649E+005 Log Koc: 5.217 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 = 4.310 (BCF = 2.042e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.188E+007 hours (1.745E+006 days) Half-Life from Model Lake : 4.568E+008 hours (1.904E+007 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.00324 2.16 1000 Water 1.63 1.44e+003 1000 Soil 43.2 2.88e+003 1000 Sediment 55.2 1.3e+004 0 Persistence Time: 5.58e+003 hr
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