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- Double-bond stereo
N'-[(E)-(2-Hydroxyphenyl)methylene]-3,4,5-trimethoxybenzohydrazide
COc1cc(cc(c1OC)OC)C(=O)N/N=C/c2ccccc2O
InChI=1S/C17H18N2O5/c1-22-14-8-12(9-15(23-2)16(14)24-3)17(21)19-18-10-11-6-4-5-7-13(11)20/h4-10,20H,1-3H3,(H,19,21)/b18-10+
MXCZEARBWRAHMD-VCHYOVAHSA-N
CSID:12666329, http://www.chemspider.com/Chemical-Structure.12666329.html (accessed 14:21, Jul 3, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.68 (Adapted Stein & Brown method) Melting Pt (deg C): 218.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-011 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 212.7 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 410.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.800E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -15.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1018 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3512 (weeks-months) Biowin4 (Primary Survey Model) : 3.6422 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4201 Biowin6 (MITI Non-Linear Model): 0.1805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6726 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): 2.13E-007 Pa (1.6E-009 mm Hg) Log Koa (Koawin est ): 17.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.1 Octanol/air (Koa) model: 1.98E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.6428 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.019E+004 Log Koc: 4.305 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 = 1.250 (BCF = 17.77) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+014 hours (4.305E+012 days) Half-Life from Model Lake : 1.127E+015 hours (4.696E+013 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 6.79e-008 1.88 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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