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4-Hydroxy-1,2,3-benzenetricarbaldehyde
O=Cc1c(C=O)c(ccc1O)C=O
InChI=1S/C9H6O4/c10-3-6-1-2-9(13)8(5-12)7(6)4-11/h1-5,13H
OWNIJPWUDSOZHJ-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.32 (Adapted Stein & Brown method) Melting Pt (deg C): 117.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-006 (Modified Grain method) Subcooled liquid VP: 4.93E-005 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): 1.256e+004 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1816e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: 9.52E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.122E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6324 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9288 (weeks ) Biowin4 (Primary Survey Model) : 4.2203 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.4970 Biowin6 (MITI Non-Linear Model): 0.9982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0936 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00657 Pa (4.93E-005 mm Hg) Log Koa (Koawin est ): 10.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000456 Octanol/air (Koa) model: 0.0152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0352 Octanol/air (Koa) model: 0.548 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6072 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.78 Log Koc: 1.541 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 = 0.410 (BCF = 2.57) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.169E+007 hours (2.987E+006 days) Half-Life from Model Lake : 7.821E+008 hours (3.259E+007 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.000234 4.88 1000 Water 29.9 360 1000 Soil 70 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 646 hr
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