Try beta.chemspider
- Double-bond stereo
4-({2-Methoxy-6-[(E)-{[2-(1H-pyrrol-1-yl)benzoyl]hydrazono}methyl]phenoxy}methyl)benzoic acid
COc1cccc(c1OCc2ccc(cc2)C(=O)O)/C=N/NC(=O)c3ccccc3n4cccc4
InChI=1S/C27H23N3O5/c1-34-24-10-6-7-21(25(24)35-18-19-11-13-20(14-12-19)27(32)33)17-28-29-26(31)22-8-2-3-9-23(22)30-15-4-5-16-30/h2-17H,18H2,1H3,(H,29,31)(H,32,33)/b28-17+
PSOSAWMGIMOSHI-OGLMXYFKSA-N
CSID:12739449, http://www.chemspider.com/Chemical-Structure.12739449.html (accessed 14:55, May 14, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.67 (Adapted Stein & Brown method) Melting Pt (deg C): 307.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-017 (Modified Grain method) Subcooled liquid VP: 1.42E-013 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): 0.4937 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.221E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -21.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9647 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1333 (months ) Biowin4 (Primary Survey Model) : 3.3324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1410 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0276 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): 1.89E-011 Pa (1.42E-013 mm Hg) Log Koa (Koawin est ): 25.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+005 Octanol/air (Koa) model: 3.08E+012 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 = 173.4995 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.740 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.874E+005 Log Koc: 5.459 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 = 0.500 (BCF = 3.162) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.66E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.642E+019 hours (3.184E+018 days) Half-Life from Model Lake : 8.337E+020 hours (3.474E+019 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 1.16e-009 1.48 1000 Water 8.58 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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