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- Double-bond stereo
4-[(2E)-2-(3-Phenoxybenzylidene)hydrazino]benzoic acid
O=C(O)c1ccc(cc1)N\N=C\c3cc(Oc2ccccc2)ccc3
InChI=1S/C20H16N2O3/c23-20(24)16-9-11-17(12-10-16)22-21-14-15-5-4-8-19(13-15)25-18-6-2-1-3-7-18/h1-14,22H,(H,23,24)/b21-14+
JXPQBMIBCDGZHY-KGENOOAVSA-N
CSID:7899167, http://www.chemspider.com/Chemical-Structure.7899167.html (accessed 22:06, Apr 23, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.38 (Adapted Stein & Brown method) Melting Pt (deg C): 212.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-010 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 0.3237 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.918E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -11.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0262 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5165 (weeks-months) Biowin4 (Primary Survey Model) : 3.4580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3926 Biowin6 (MITI Non-Linear Model): 0.1858 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2904 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): 3.8E-006 Pa (2.85E-008 mm Hg) Log Koa (Koawin est ): 16.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.789 Octanol/air (Koa) model: 4.58E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8489 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.683 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8728 Log Koc: 3.941 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 = 0.750 (BCF = 5.623) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.897E+009 hours (2.457E+008 days) Half-Life from Model Lake : 6.433E+010 hours (2.681E+009 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 4.66e-005 7.37 1000 Water 7.42 900 1000 Soil 69.7 1.8e+003 1000 Sediment 22.9 8.1e+003 0 Persistence Time: 2.36e+003 hr
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