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- Double-bond stereo
N'-[(E)-{4-[Benzyl(ethyl)amino]phenyl}methylene]-3,4,5-triethoxybenzohydrazide
O=C(c1cc(OCC)c(OCC)c(OCC)c1)N/N=C/c3ccc(N(Cc2ccccc2)CC)cc3
InChI=1S/C29H35N3O4/c1-5-32(21-23-12-10-9-11-13-23)25-16-14-22(15-17-25)20-30-31-29(33)24-18-26(34-6-2)28(36-8-4)27(19-24)35-7-3/h9-20H,5-8,21H2,1-4H3,(H,31,33)/b30-20+
OGPDDHDEKYVJIN-TWKHWXDSSA-N
CSID:7929309, http://www.chemspider.com/Chemical-Structure.7929309.html (accessed 15:18, May 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.90 (Adapted Stein & Brown method) Melting Pt (deg C): 279.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-015 (Modified Grain method) Subcooled liquid VP: 5.51E-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): 0.008558 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.436E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -13.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8330 Biowin2 (Non-Linear Model) : 0.9151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7100 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0896 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0194 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7249 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): 7.35E-010 Pa (5.51E-012 mm Hg) Log Koa (Koawin est ): 19.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E+003 Octanol/air (Koa) model: 1.05E+007 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 = 243.4999 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 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 : 2.906E+006 Log Koc: 6.463 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 = 3.798 (BCF = 6286) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 3.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.28E+012 hours (1.367E+011 days) Half-Life from Model Lake : 3.578E+013 hours (1.491E+012 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.000136 1.05 1000 Water 1.41 4.32e+003 1000 Soil 63.1 8.64e+003 1000 Sediment 35.5 3.89e+004 0 Persistence Time: 1.23e+004 hr
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