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4-Hydroxy-5-methylisophthalaldehyde
Cc1cc(cc(c1O)C=O)C=O
InChI=1S/C9H8O3/c1-6-2-7(4-10)3-8(5-11)9(6)12/h2-5,12H,1H3
VFXLJEVPCAPYPR-UHFFFAOYSA-N
CSID:714746, http://www.chemspider.com/Chemical-Structure.714746.html (accessed 22:55, Jul 28, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.90 (Adapted Stein & Brown method) Melting Pt (deg C): 92.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000329 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): 2860 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21270 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.84E-009 atm-m3/mole Group Method: 1.94E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.513E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -6.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4091 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8626 (weeks ) Biowin4 (Primary Survey Model) : 3.9753 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1687 Biowin6 (MITI Non-Linear Model): 0.9867 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5993 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): 0.0439 Pa (0.000329 mm Hg) Log Koa (Koawin est ): 8.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E-005 Octanol/air (Koa) model: 0.000231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00246 Mackay model : 0.00544 Octanol/air (Koa) model: 0.0182 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9336 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.674 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00395 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.63 Log Koc: 1.246 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 = 1.049 (BCF = 11.2) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 4.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.55E+005 hours (6458 days) Half-Life from Model Lake : 1.691E+006 hours (7.045E+004 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.0797 7.35 1000 Water 21.2 360 1000 Soil 78.7 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 685 hr
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